Abstract
Bohmian mechanics is an interpretation of quantum mechanics that describes the motion of quantum particles with an ensemble of deterministic trajectories. Several attempts have been made to utilize Bohmian trajectories as a computational tool to simulate quantum systems consisting of many particles, a very demanding computational task. In this paper, we present a novel abinitio approach to solve the manybody problem for bosonic systems by evolving a system of oneparticle wavefunctions representing pilot waves that guide the Bohmian trajectories of the quantum particles. In this approach, quantum entanglement effects arise due to the interactions between different configurations of Bohmian particles evolving simultaneously. The method is used to study the breathing dynamics and ground state properties in a system of interacting bosons.
Introduction
Numerical simulation of the quantum dynamics of manybody systems is plagued by the dimension of the Hilbert space which increases exponentially with the number of particles. Much of the progress in theoretical condensed matter, atomic and molecular physics in the past few decades has been achieved by finding new ways to circumvent this problem. Some of the most powerful approaches are density functional theory^{1}, quantum Monte Carlo^{2}, density matrix renormalization group^{3} and the multiconfiguration timedependent Hartree method^{4}. Recently, nonconventional approaches based on machine learning^{5}, Bohmian mechanics^{6,7,8,9} and wavelet transforms^{10} have been proposed as well. Several methods aim to reduce the complexity of the numerical simulation of manybody systems by resorting to low dimensional objects such as density functions^{1,11} and natural orbitals^{12} or by using mixed classicalquantum dynamics such as the Ehrenfest approach^{13} and the surface hopping method^{14,15}. In this paper, we use another class of lowdimensional objects, namely singleparticle pilot waves evolved concurrently with Bohmian trajectories to extract all the physical information about the system.
Within the Bohmian interpretation of quantum mechanics^{16,17,18}, the quantum mechanical wavefunction is a pilot wave that guides the motion of the particle in the physical space. While this interpretation does not alleviate the need for dealing with manydimensional functions, the prospect of replacing the full manyparticle wavefunction by singleparticle wavefunctions that guide the Bohmian particles in the physical space was recently explored^{19}. However, this idea was only applied when the entanglement between the particles could be neglected^{19,20}, thus ruling out its application to strongly correlated systems. Other approaches to treat manybody wavefunctions with trajectories involve approximations such as the meanfield approximation^{21,22} or the semiclassical approaches^{23,24} or assume a wavefunction of a certain form^{25}.
In the de BroglieBohm interpretation, quantum effects are captured by a socalled quantum potential which together with the classical potential governs the motion of the particle, see, e.g.^{7}. It has been shown recently that this term can be computed by modeling quantum phenomena by many interacting classical worlds^{9,26}. In this paper, we introduce a novel approach to model quantum phenomena using interacting configurations of quantum particles guided by pilot waves. This approach simulates the multiparticle quantum dynamics in a nonperturbative manner without neglecting the entanglement or relying on particular assumptions about the underlying quantum state. We apply our approach to study the breathing dynamics of fewboson systems in a trap with long and shortrange interactions and compute the ground state energy for an exactly solvable system. The proposed approach in its current stage does not supersede established numerical methods nor overcomes the scaling problem of simulatingmany body systems, but offers a new way forward that may be further developed into a fullfledged method.
Results
Let us illustrate the usage of pilot waves in a 1D system consisting of 2 particles. The coordinates are denoted by x_{1} and x_{2}, the potential by V(x_{1}, x_{2}) and the wavefunction describing the full system is Ψ(x_{1}, x_{2}, t). In order to evolve the Bohmian trajectories X_{1}(t) and X_{2}(t) for the two particles (we denote the Bohmian trajectories throughout this paper by uppercase letters), we need to evaluate the pilot waves ψ_{i}(x_{i}, t). The pilot waves are the full wavefunction projected on the coordinates of all the particles except one, i.e., \({\psi }_{i}({x}_{i},t)\equiv {\rm{\Psi }}({x}_{1},{x}_{2},t){}_{{x}_{j}={X}_{j}(t),j\ne i}\); hence, they are also called conditional wavefunctions (CWs)^{27}. In the absence of gauge fields, the Bohmian velocities are computed in terms of the pilot waves as
where m_{i} is the mass of particle i.
It is guaranteed that the density of the Bohmian particles evolved by Eq. (1) follows the evolution of the density function as computed by Schrödinger’s equation^{8}. In order to evolve the CWs without having to solve the timedependent Schrödinger equation (TDSE) for Ψ(x_{1}, x_{2}, t), we introduce a generalized set of conditional wavefunctions \({\psi }_{i}^{n}({x}_{i},t)\) defined as
where the pilot waves correspond to \({\psi }_{i}^{0}\). The equation of motion for \({\psi }_{i}^{n}({x}_{i},t)\) is given by^{28}
We see from this equation that the pilot waves corresponding to different particles interact indirectly through the last three terms of Eq. (3). In^{19}, a similar equation of motion is derived in terms of nonlocal potentials.
In order to evolve the pilot waves in an exact manner using Eq. (3) instead of evolving the multidimensional full wavefunction, we need to evolve the whole hierarchy of \(\{{\psi }_{i}^{n}\}\). We illustrate in the Methods section that truncating this hierarchy at a finite order N is not an efficient method to obtain the correct dynamics of an entangled system as the truncation errors propagate very quickly to \({\psi }_{i}^{0}\). Is there a way to avoid the errors originating from the truncated orders? It turns out that the answer is yes! To this end, we assume an ansatz for the full wavefunction that allows the calculation of the first and second CWs, \({\psi }_{i}^{1}\) and \({\psi }_{i}^{2}\), which we subsequently use to evolve the interacting pilot waves \({\psi }_{i}^{0}\).
Interacting Pilot Waves
The most general form for the wavefunction of a 2particle system is
where {ϕ_{i}} is a complete basis for the onebody Hilbert space, also referred to as ‘orbitals’ later. Let us assume that a finite number of basis states M is sufficient to capture all the important features of the wavefunction. The conditional wavefunctions of the first particle conditioned on the second particle located at y = Y are expressed as (the time variable and the particle index are omitted to simplify the notation)
where \({a}_{i}={\sum }_{j}\,{c}_{ij}{\varphi }_{j}(Y)\), \({b}_{i}={\sum }_{j}\,{{c}_{ij}\frac{{\rm{\partial }}{\varphi }_{j}(y)}{{\rm{\partial }}y}}_{y=Y}\) and \({c}_{i}={\sum }_{j}\,{{c}_{ij}\frac{{\partial }^{2}{\varphi }_{j}(y)}{\partial {y}^{2}}}_{y=Y}\). These relations can be written in vector form as:
where \(\overrightarrow{{\boldsymbol{a}}}(Y)=\{{a}_{1}(Y),\,{a}_{2}(Y),\,\ldots \}\), \(\overrightarrow{{\boldsymbol{\varphi }}}(Y)=\{{\varphi }_{1}(Y),\,{\varphi }_{2}(Y),\,\ldots \}\), … etc.
The problem of finding ψ^{1} and ψ^{2} boils down to finding the coefficients b_{i} and c_{i} constituting the vectors \(\overrightarrow{{\boldsymbol{b}}}\) and \(\overrightarrow{{\boldsymbol{c}}}\). This is accomplished by making use of an ensemble of Bohmian pairs of coordinates {X, Y} which are selected initially from the oneparticle density function ρ(x) at t = 0 (For a system of bosons, the Bohmian coordinate of each boson is picked according to the single particle density ρ(x) which corresponds to the diagonal function of the two body density matrix ρ(x, x′), where, for a twobody problem, \(\rho (x,x^{\prime} )=\int \,\psi (x,y){\psi }^{\ast }(x^{\prime} ,y^{\prime} )dydy^{\prime} \)). Each of these pairs is called a configuration. If we can represent both \(\overrightarrow{{{\boldsymbol{\varphi }}}^{{\prime} }}\) and \(\overrightarrow{{{\boldsymbol{\varphi }}}^{{\prime}{\prime} }}\) for a certain value of Y as a linear superposition of all \(\{\overrightarrow{{\boldsymbol{\varphi }}}({Y}_{k})\}\) corresponding to all members of the ensemble, i.e., if \(\overrightarrow{{{\boldsymbol{\varphi }}}^{{\prime} }}(Y)={\sum }_{k}\,{\alpha }_{k}\overrightarrow{{\boldsymbol{\varphi }}}({Y}_{k})\) where \(\overrightarrow{{\boldsymbol{\varphi }}}({Y}_{k})\) corresponds to the k^{th} member of the ensemble and \(\overrightarrow{{{\boldsymbol{\varphi }}}^{{\prime}{\prime} }}={\sum }_{k}\,{\beta }_{k}\overrightarrow{{\boldsymbol{\varphi }}}({Y}_{k})\) then it follows from the linearity in Eq. (5) that \(\overrightarrow{{\boldsymbol{b}}}(Y)={\sum }_{k}\,{\alpha }_{k}\overrightarrow{{\boldsymbol{a}}}({Y}_{k})\) and \(\overrightarrow{{\boldsymbol{c}}}(Y)={\sum }_{k}\,{\beta }_{k}\overrightarrow{{\boldsymbol{a}}}({Y}_{k})\). Finding the values of α_{k} and β_{k} is equivalent to solving a system of linear equations. In this way, we can obtain ψ^{1}, ψ^{2} without ever constructing the coefficient matrix C.
It should be noted that ψ^{1} and ψ^{2} can be determined without expressing ψ^{0} in terms of a basis at all, since {α_{k}} and {β_{k}} depend only on the amplitudes of any complete basis at the location of the Bohmian particles. After {α_{k}} and {β_{k}} are obtained, we can express ψ^{1} and ψ^{2} as
With the CWs at our disposal, we use the equation of motion (3) for n = 0 to evolve the ensemble of CWs for all Bohmian particles as described in the Methods section. We call this scheme Interacting Pilot Waves (IPW).
Some observables can be computed by averaging over the ensemble of Bohmian configurations {X, Y} such as 〈x^{2}〉. Since we have access to the CWs, we can devise a more accurate method that approximates the exact expression of the expectation value of an operator \(\hat{A}\), \(\langle \hat{A}\rangle =\int \,{{\rm{\Psi }}}^{\ast }(x,y)\hat{A}\,{\rm{\Psi }}(x,y)dxdy\), by performing the integral over one variable as a Riemann sum over its Bohmian coordinates, i.e.,
where ψ_{w}(x) is the conditional wavefunction of the first particle conditioned on the coordinate of the second particle belonging to the w^{th} configuration of the ensemble, Δ_{w} is the distance between adjacent values of Y at the w^{th} configuration and \({\hat{A}}_{w}\) is the operator \(\hat{A}\) conditioned on Y_{w}. For twobody operators such as the interaction potential V(x, y), \({\hat{A}}_{w}(x)\) is given by V(x; Y_{w}). Similarly, the reduced onebody density can be approximated as \(\rho (x)\approx {\sum }_{w}\,{{\rm{\Delta }}}_{w}{\psi }_{w}^{\ast }(x){\psi }_{w}(x)\).
Let us apply this method to study the breathing dynamics of two bosons in a harmonic trap, \(V(x)=\frac{1}{2}{k}_{t}{x}^{2}\). The bosons are initially condensed in the ground state of the trap, and start a breathing motion when a harmonic interaction \(V(x,y)=\frac{1}{2}{k}_{i}{(xy)}^{2}\) is suddenly switched on. A finite fixed set of orbitals are taken to be the lowest set of eigenfunctions of the onebody problem with the effective potential felt by one particle due to the other one, namely \({V}_{{\rm{eff}}}(x)=\frac{1}{2}{k}_{t}{x}^{2}+\int \,\rho (y)V(x,y)dy\). We illustrate in Fig. 1 the behavior of ρ(0) for k_{t} = k_{i} = 1 computed by the IPW method with 6 orbitals compared with the exact dynamics (atomic units are used in the rest of this paper).
Generalization to manyparticle systems
Generalizing our algorithm to a manyparticle problem consisting of N_{B} bosons is straightforward. Let us denote the coordinates of the particles by \(x,y,z,\ldots \) etc., while, as before, we denote the Bohmian coordinates by upper case letters. A single configuration of Bohmian walkers is denoted by \((X,Y,Z,\ldots )\).
Let us denote the conditional wavfunctions by
and so on. The equation of motion for \({\psi }^{0}(x;Y,Z,\ldots )\) is a simple generalization of Eq. (3) for the case of many particles:
Similar equations can be written for all the CWs corresponding to all particles in every configuration. A generic ansatz for the manybody wavefunction similar to Eq. (4) reads
In order to compute ψ^{1}(x;Y′, Z, …; t) from \({\psi }_{w}^{0}(x;{Y}_{w},{Z}_{w},\ldots ;t)\) belonging to all configurations, we need to express the tensor \([{\varphi }_{j}^{{\prime} }(Y){\varphi }_{k}(Z)\ldots ]\) as a linear superpositions of all the \([{\varphi }_{j}({Y}_{w}){\varphi }_{k}({Z}_{w})\ldots ]\) tensors belonging to all configurations; i.e., \([{\varphi }_{j}^{{\prime} }(Y){\varphi }_{k}(Z)\ldots ]={\sum }_{w}\,{\alpha }_{w}[{\varphi }_{j}({Y}_{w}){\varphi }_{k}({Z}_{w})\ldots ]\). This can be done with the existing numerical techniques by rearranging all the \({M}^{{N}_{B}1}\) terms of the tensors, where M is the number of orbitals, in vector forms and solving a linear system of equations. Since the size of the vectors now becomes exponentially bigger as the number of particles becomes larger, the bottleneck of this method would be to take a sufficiently large number of configurations that ensures having a complete linear system. Therefore, an immediate room for improvement here would be to find smart tactics to overcome this problem.
Computing observables from conditional wavefunctions
In order to compute the expectation value of an operator, we can treat the collection of normalized CWs belonging to all the particles as if they describe normal single particle wavefunctions. \(\langle {\hat{A}}_{x}\rangle \) can then be computed as \(\langle {\hat{A}}_{x}\rangle \approx \frac{1}{{N}_{w}}\,{\sum }_{w}\,\int \,{\tilde{\psi }}_{w}^{\ast }(x){\hat{A}}_{x}{\tilde{\psi }}_{w}(x)dx\), where \({\tilde{\psi }}_{w}(x)\) is the normalized CW of particle x belonging to the w^{th} configuration and N_{w} is the number of configurations. If \(\hat{A}\) is a twobody operator such as the interaction potential between two particles, we first compute a meanfield operator, and then treat it as a onebody operator. For example, the meanfield interaction potential felt by one particle is computed as \(\tilde{V}(x)\approx \frac{1}{{N}_{w}}\,{\sum }_{w}\,\int \,{\tilde{\psi }}_{w}^{\ast }(y)V(xy){\tilde{\psi }}_{w}(y)dy\). The expectation value of \(\tilde{V}(x)\) is then computed as a onebody operator. From the normalized collection of all the CWs, we can also get an approximation for the reduced density matrix of one particle \(\rho (x^{\prime} ,x)\approx \frac{1}{{N}_{w}}\,{\sum }_{w}\,{\tilde{\psi }}_{w}(x^{\prime} ){\tilde{\psi }}_{w}^{\ast }(x)\). This matrix can be used to compute a set of natural orbitals in terms of the finite basis set used in the postulated ansatz as the eigenstates of ρ(x′, x).
Many particles in a harmonic trap
Let us apply this generalization to the dynamics of 3 bosons and 5 bosons in a harmonic trap \(V(x)=\frac{1}{2}{x}^{2}\) for two cases of interparticle interactions: longrange attractive harmonic interaction and shortrange repulsive interaction. As in the twoparticle case, all the bosons initially reside in the ground state of the harmonic trap before the interaction is suddenly switched on at t = 0. We study the breathing dynamics by computing 〈x^{2}〉 as a function of time.
For a harmonic interaction of the form \(V(x,y)=\frac{1}{2}{k}_{i}{(xy)}^{2}\) we consider two cases of 5 bosons with weak interactions (k_{i} = 0.1) and 3 bosons with strong interaction (k_{i} = 1) and we use 3 and 4 orbitals in the two cases, respectively. In both cases we compare the results with the numerically exact simulation using multiconfigurational timedependent Hartree method for bosons (MCTDHB)^{29,30,31,32,33} and with the Hermitian limit (HL) of Eq. (7) (also referred to as small entanglement approximation) where all the nonhermitian terms in Eq. (7) are dropped out. The Hermitian limit is equivalent to the timedependent quantum MonteCarlo (TDQMC) of ref.^{25} which does not take entanglement into consideration. It was also employed recently in^{34,35} in order to devise an approximate solution for electronnuclear dynamics in molecular systems.
In Fig. 2, we show the results of computing 〈x^{2}〉 by averaging over the Bohmian coordinates of all the particles using a single ensemble containing 1000 configurations. We notice that the IPW method is more accurate in the weak interaction regime than in the strong interaction regime. The Bohmian trajectories of the first particle in all configurations are shown in Fig. 2(c) for k_{i} = 0.1 while the Bohmian trajectories for all the 5 particles in a single configuration are shown in Fig. 2(d). The few constant trajectories appearing in Fig. 2(c) correspond to the cases where we manually set the Bohmian velocities to be zero when the denominator in Eq. (1) is below a certain threshold.
In Fig. 3, we plot 〈x^{2}〉 after switching on a gaussian interaction \(V(xy)=({k}_{i}/\sqrt{2\pi {\sigma }^{2}})\times {e}^{\frac{{(xy)}^{2}}{2{\sigma }^{2}}}\) with k_{i} = 0.1, σ = 0.25 and compare the results with MCTDHB simulation and the HL of Eq. (7). In this calculation, we compute 〈x^{2}〉 from the expectation value of x^{2} using the conditional wavefunctions rather than from the Bohmian trajectories.
In order to compute the ground state energy for an interacting system of particles using the IPW scheme, we initialize the CWs and the Bohmian trajectories in the ground state of the noninteracting Hamiltonian. Afterwards, we switch on the interaction adiabatically. According to the adiabatic theory^{36}, the system remains in the ground state of the instantaneous Hamiltonian. In Fig. 4, we plot the evolution of the energy of the instantaneous Hamiltonian of a 5particle system as we switch on the harmonic interaction \(V(x,y)=\frac{1}{2}{k}_{i}{(xy)}^{2}\) adiabatically and compare it with the exact ground state energy \({E}_{0}=\frac{{N}_{B}1}{2}\sqrt{1+{k}_{i}{N}_{B}}+0.5\)^{37} for k_{i} = 0.1. The ground state energy computed by MCTDHB^{38} is more accurate than the IPW calculation for the same number of orbitals by several significant digits. Perhaps a better method to compute ground state energy is to propagate Eq. (7) in complex time, while evolving the Bohmian trajectories in real time^{25}. The optimal relation between the real and complex time evolution constitutes an interesting topic of research.
Discussion
We have presented a promising approach to analyze the dynamic and static properties of systems consisting of several bosons by evolving a system of nonunitary equations that goes beyond the small entanglement approximation and the meanfield approximation. Our method builds on the formal expansion (Eq. 3), but as we find that the truncation of this set of equations quickly leads to errors, we introduce and apply a truncationfree method that provides the lowest order pilot waves in a selfconsistent manner.
The accuracy of this new approach is confirmed but also outperformed by the stateoftheart MCTDHB algorithm. In the MCTDHB method, increasing the number of orbitals (M) is confronted with the exponentially large number of configurations of permanents that needs to be taken into account. We have a similar scaling problem in our approach; the number of configurations of Bohmian particles has to be larger than \({M}^{{N}_{B}1}\) in order to avoid having an undetermined linear system of equations when solving for α_{w}. So, the complexity of our approach still increases exponentially with the number of particles. It is worth mentioning also that MCTDHB is much faster than our algorithm. While a typical result in the previous figures takes a few hours to compute, it takes much less time by the well developed MCTDHB.
Improvements on our method may come from: (i) strategies that minimize the number of configurations, and hence the computational power, required to evolve the pilot waves without having an underdetermined system of equations, and (ii) optimal choice of the basis functions (possibly an adaptive set of orbitals) that lead to the most compact representation of the full wavefunction, and hence the smallest number of orbitals to capture the dynamics of the manyparticle wavefunction.
It is still an open question whether the nonHermitian terms in the equations of motion can be replaced by an effective entanglement potential that makes the equations unitary and at the same time captures the entanglement in the system. For systems consisting of many particles, i.e., N_{B} > 20, the entanglement of the ground state is so small^{39} that even the Hermitian limit^{25} can be efficient for simulating the dynamics involving a small number of excited states.
In principle, generalizing the IPW approach to fermionic systems is straightforward, as long as we choose the initial state with the proper symmetry requirements. However, for fermions two problems arise. First, due to the Pauli exclusion principle, we need a large number of orbitals to describe a fermionic state and therefore, the number of fermions that can be analyzed is small compared to bosons. Second, the conditional wavefunctions for fermions will have nodes, that complicate computing the velocity of the Bohmian walkers around those nodes. Since the node problem is a well known problem for simulating quantum dynamics with Bohmian trajectories^{6}, the methods developed in this regard in the literature^{40,41} may benefit the solution of this problem.
As a final comment, we note that in order to describe entangled dynamics, we need to consider many interacting configurations of Bohmian particles in the present approach. A similar situation arises in^{9,26} where the concept of interacting classical worlds was introduced. This similarity between the two approaches may be worth further attention in discussions of the foundations of quantum mechanics.
Methods
Derivation of Equation (3)
Let us derive Eq. (3) with respect to \({\psi }_{1}^{n}({x}_{1},t)\). Since \({\psi }_{1}^{n}({x}_{1},t)\equiv {\frac{{\partial }^{n}{\rm{\Psi }}({x}_{1},{x}_{2},t)}{\partial {x}_{2}^{n}}}_{{x}_{2}={X}_{2}(t)}\), we find by the chain rule that
By exchanging the time and spatial derivatives in the first term on the R.H.S. and using the TDSE:
we obtain after substituting back in Eq. (9)
By applying the chain rule to the second term on the R.H.S. we obtain \(\tfrac{{\partial }^{n}}{\partial {x}_{2}^{n}}{(V({x}_{1},{x}_{2}){\rm{\Psi }}({x}_{1},{x}_{2}))}_{{x}_{2}={X}_{2}(t)}={\sum }_{k=0}^{n}\)\((\begin{array}{c}n\\ k\end{array})\,{\psi }_{1}^{nk}({x}_{1},t){\tfrac{{\partial }^{k}V({x}_{1},{x}_{2})}{\partial {x}_{2}^{k}}}_{{x}_{2}={X}_{2}(t)}\) which after substituting in Eq. (10) recovers Eq. (3).
Evolving a hierarchy of pilot waves
Let us illustrate the inefficiency of evolving a truncated hierarchy of \({\psi }_{i}^{n}\) using Eq. (3) in order to compute the dynamics of an entangled system. We consider the entangled dynamics of two particles of masses m_{1} = 1 and m_{2} = 100 subject to the harmonic potential \(V({x}_{1},{x}_{2})=\frac{1}{2}k{x}_{1}^{2}+\frac{1}{2}k{x}_{2}^{2}\) with k = 0.1. Let us take the initial state to be the entangled ground state of the Hamiltonian with the potential function \(V({x}_{1},{x}_{2})=\frac{1}{2}{k}_{1}{x}_{1}^{2}+\frac{1}{2}{k}_{2}{x}_{2}^{2}+\frac{1}{2}{k}_{3}{({x}_{1}{x}_{2})}^{2}\) with k_{1} = k_{2} = 0.1, k_{3} = 1.0 and the masses of the particle m_{1} = 1 and m_{2} = 2. This is an entangled state. We evolve the Bohmian trajectories for the initial conditions X_{1} = 1, X_{2} = 2. We first truncate the hierarchy at N = 0, thus making Eq. (3) unitary. This case corresponds to the Hermitian limit, i.e., noninterating pilot waves. Figure 5 shows that the Bohmian trajectory evolved by the corresponding pilot wave deviates from the trajectory computed from the exact pilot wave already at half a cycle of the oscillatory motion. Increasing the depth of the hierarchy to N = 7 only extends the range of accurate dynamics for another cycle.
In this example, we see clearly that although the particles are noninteracting, we need to account for the interaction between the pilot waves of the two particles correctly through the higher order CWs even when the ratio of the particles’ masses is 1:100. Otherwise, the errors originating from truncating the hierarchy of \(\{{\psi }_{i}^{n}\}\) propagate very fast to \({\psi }_{i}^{0}\). Increasing N beyond N ≈ 10 will not help in prolonging the range of accuracy because of the numerical errors in the calculation of the higherorder derivatives of the wavefunction.
Since the errors afflict the pilot waves through the last two terms in Eq. (3), this method of evolving the pilot waves is most suitable when we are interested in the dynamics of a very light particle interacting with a much heavier one over a very short time scale. In this case, we can omit the last two terms for the heavy particle while retaining them for the light particle, i.e., do a semiclassical approximation^{24} for one particle only.
Interacting Pilot Waves for two particles
For the twoparticle IPW simulations in Fig. 1 we express all the CWs in terms of the basis set {ϕ_{i}}, and evolve the expansion coefficients {a_{i}}. Equation (3) is then expressed as
By taking the inner product with each of the orbitals {ϕ_{i}(x)} we obtain the time derivative of the expansion coefficients \(\{{\dot{a}}_{i}\}\). This system of equations is then solved using a fourthorder RungeKutta method.
Propagating the conditional wavefunctions
Each of equations (3) and (7) represents a system of coupled nonlinear and nonunitary differential equations that can be cast in the form
where the first term on the RHS represents the unitary part of the equation and W(x, t) represents the nonunitary part which is a function of all other CWs. If, e.g., H is a constant Hamiltonian, a general solution for this equation takes the form:
In order to propagate ψ(x, t) for a single time step from t = 0 to t = δt using this solution, both the operator e^{−iHδt} and e^{−iHt′} are performed using a splitoperator method^{42}. The integral is performed using the trapezoidal rule \({\int }_{0}^{\delta t}\,{e}^{iHt^{\prime} }W(x,t^{\prime} )dt^{\prime} \sim \frac{1}{2}\,[{e}^{iH\delta t}W(x,\delta t)+W(x,0)]\).
Miscellaneous numerical techniques

We use the split operator technique^{35} in order to propagate the exact twoparticle wavefunction in imaginary time (to generate the ground state) and in real time (as in Fig. 1) or to generate the exact Bohmian trajectories (as in Fig. 5).

The evaluation of the conditional wavefunctions at the position of the Bohmian particles was performed by FFTbased interpolation.

The spatial derivatives of the wavefunction to compute \(\{{\psi }_{1}^{n},{\psi }_{2}^{n}\}\) are computed using the Fast Fourier Transform with the FFTW package.

Solving the linear system of equations in Eq. (5) was performed by the LAPACK routine gelsd() which uses singular value decomposition and a divide and conquer method to compute the minimumnorm solution to a linear least squares problem (Intel^{®} Math Kernel Library Developer Reference).
References
 1.
Kohn, W. & Sham, L. J. Selfconsistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1965).
 2.
Foulkes, W. et al. Quantum monte carlo simulations of solids. Rev. Mod. Phys. 73, 33 (2001).
 3.
White, S. R. Density matrix formulation for quantum renormalization groups. Phys. Rev. Lett. 69, 2863 (1992).
 4.
Beck, M. H. et al. The multiconfiguration timedependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets. Phys. Rep. 324, 1 (2000).
 5.
Carleo, G. & Troyer, M. Solving the quantum manybody problem with artificial neural networks. Science 355, 602 (2017).
 6.
Wyatt, R. E. Quantum dynamics with trajectories (Springer, 2006).
 7.
Lopreore, C. L. & Wyatt, R. E. Quantum wave packet dynamics with trajectories. Phys. Rev. Lett. 82, 5190 (1999).
 8.
Benseny, A. et al. Applied bohmian mechanics. Eur. Phys. J. D 68, 286 (2014).
 9.
Hall, M. J., Deckert, D.A. & Wiseman, H. M. Quantum phenomena modeled by interactions between many classical worlds. Phys. Rev. X 4, 041013 (2014).
 10.
Poirier, B. Using wavelets to extend quantum dynamics calculations to ten or more degrees of freedom. J. Theor. Comp. Chem. 2, 65 (2003).
 11.
Parr, R. G. Density functional theory of atoms and molecules. In Horizons of Quantum Chemistry, 5 (Springer, 1980).
 12.
Rapp, J., Brics, M. & Bauer, D. Equations of motion for natural orbitals of strongly driven twoelectron systems. Phys. Rev. A 90, 012518 (2014).
 13.
Meyera, H.D. & Miller, W. H. A classical analog for electronic degrees of freedom in nonadiabatic collision processes. J. Chem. Phys. 70, 3214 (1979).
 14.
Tully, J. C. & Preston, R. K. Trajectory surface hopping approach to nonadiabatic molecular collisions: The reaction of h+ with d2. J. Chem. Phys. 55, 562 (1971).
 15.
Tully, J. C. Molecular dynamics with electronic transitions. J. Chem. Phys. 93, 1061 (1990).
 16.
Dürr, D., Goldstein, S. & Zangh, N. Quantum physics without quantum philosophy (Springer, 2012).
 17.
Dürr, D. & Teufel, S. Bohmian mechanics: The physics and mathematics of quantum theory (Springer, 2009).
 18.
Holland, P. R. The quantum theory of motion (Cambridge University Press, 1995).
 19.
Norsen, T., Marian, D. & Oriols, X. Can the wave function in configuration space be replaced by singleparticle wave functions in physical space? Synthese 192, 3125 (2015).
 20.
Oriols, X. Quantumtrajectory approach to timedependent transport in mesoscopic systems with electronelectron interactions. Phys. Rev. Lett. 98, 066803 (2007).
 21.
Christov, I. P. Particle–wave dichotomy in quantum monte carlo: unlocking the quantum correlations. J. Opt. Soc. Am. B 34, 1817 (2017).
 22.
Christov, I. P. Correlated nonperturbative electron dynamics with quantum trajectories. Opt. Express 14, 6906 (2006).
 23.
Norsen, T. Bohmian conditional wave functions (and the status of the quantum state). J. Phys. Conf. Ser. 701, 12003 (2016).
 24.
Struyve, W. Semiclassical approximations based on bohmian mechanics. arXiv preprint arXiv:1507.04771 (2015).
 25.
Christov, I. Timedependent quantum monte carlo: preparation of the ground state. New J. Phys. 9, 70 (2007).
 26.
Herrmann, H., Hall, M. J., Wiseman, H. M. & Deckert, D.A. Ground states in the many interacting worlds approach. arXiv preprint arXiv:1712.01918 (2017).
 27.
Dürr, D., Goldstein, S. & Zanghi, N. Quantum equilibrium and the origin of absolute uncertainty. J. Stat. Phys. 67, 843 (1992).
 28.
Norsen, T. The theory of (exclusively) local beables. Found. Phys. 40, 1858 (2010).
 29.
Alon, O. E., Streltsov, A. I. & Cederbaum, L. S. Multiconfigurational timedependent Hartree method for bosons: Manybody dynamics of bosonic systems. Phys. Rev. A 77, 033613 (2008).
 30.
Lode, A. U. Multiconfigurational timedependent Hartree method for bosons with internal degrees of freedom: Theory and composite fragmentation of multicomponent BoseEinstein condensates. Phys. Rev. A 93, 063601 (2016).
 31.
Fasshauer, E. & Lode, A. U. Multiconfigurational timedependent Hartree method for fermions: Implementation, exactness, and fewfermion tunneling to open space. Phys. Rev. A 93, 033635 (2016).
 32.
Lode, A. U. et al. MCTDHX: The Multiconfigurational TimeDependent Hartree for Indistinguishable Particles Software. http://ultracold.org (2017).
 33.
Streltsov, A. I. & Streltsova, O. I. The MultiConfigurational TimeDependent Hartree for Bosons Laboratory. http://mctdhblab.org (2015).
 34.
Albareda, G. et al. Correlated electronnuclear dynamics with conditional wave functions. Phys. Rev. Lett. 113, 083003 (2014).
 35.
Albareda, G. et al. Conditional born–oppenheimer dynamics: Quantum dynamics simulations for the model porphine. J. Phys. Chem. Lett. 6, 1529 (2015).
 36.
Born, M. & Fock, V. Beweis des adiabatensatzes. Z. Phys. 51, 165 (1928).
 37.
Yan, J. Harmonic interaction model and its applications in BoseEinstein condensation. J. Stat. Phys. 113, 623 (2003).
 38.
Lode, A. U., Sakmann, K., Alon, O. E., Cederbaum, L. S. & Streltsov, A. I. Numerically exact quantum dynamics of bosons with timedependent interactions of harmonic type. Phys. Rev. A 86, 063606 (2012).
 39.
Sperling, J. & Walmsley, I. Entanglement in macroscopic systems. Phys. Rev. A 95, 062116 (2017).
 40.
Goldfarb, Y. & Tannor, D. J. Interference in bohmian mechanics with complex action. J. Chem. Phys. 127, 161101 (2007).
 41.
Bittner, E. R. et al. Adaptive quantum monte carlo approach states for highdimensional systems. In Applied Bohmian Mechanics, 303 (Pan Stanford Publishing, 2012).
 42.
Kosloff, R. Timedependent quantummechanical methods for molecular dynamics. J. Phy. Chem. 92, 2087 (1988).
Acknowledgements
T. A. Elsayed thanks D. A. Deckert, H. Miyagi, A. I. Streltsov, L. F. Buchmann, C. Leveque and Andreas Caranti for brief discussions, and I. Christov for his comments on an earlier version of the manuscript. The authors acknowledge financial support by Villum Foundation. Part of this paper was written while T. A. Elsayed was visiting Hunter College of the City University of New York.
Author information
Affiliations
Contributions
T.A.E. conceived the research idea, designed the IPW algorithm for two and many particles and implemented it on the computer. L.B.M. and K.M. provided helpful insights and feedback during the development of the method. All authors participated in the data analysis and the troubleshooting. The manuscript was written by T.A.E. with extensive feedback from L.B.M. and K.M.
Corresponding author
Correspondence to Tarek A. Elsayed.
Ethics declarations
Competing Interests
The authors declare no competing interests.
Additional information
Publisher's note: Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
About this article
Cite this article
Elsayed, T.A., Mølmer, K. & Madsen, L.B. Entangled Quantum Dynamics of ManyBody Systems using Bohmian Trajectories. Sci Rep 8, 12704 (2018). https://doi.org/10.1038/s41598018307300
Received:
Accepted:
Published:
Further reading

Bohmian trajectories in an entangled twoqubit system
Physica Scripta (2019)

Nonadiabatic quantum dynamics without potential energy surfaces
Physical Review Materials (2019)
Comments
By submitting a comment you agree to abide by our Terms and Community Guidelines. If you find something abusive or that does not comply with our terms or guidelines please flag it as inappropriate.