Method development

Latest Research and Reviews

News and Comment

  • Comments & Opinion |

    Dr Martin Head-Gordon, Distinguished Professor of Chemistry at the University of California, Berkeley, talks with Nature Computational Science about his research on electronic structure theory, quantum chemistry software development, applications in renewable energy, as well as his time working with John Pople, who was recognized by the 1998 Nobel Prize in Chemistry.

    • Kaitlin McCardle
  • Comments & Opinion |

    Dr Lu Sham, Distinguished Professor Emeritus of Physics at the University of California, San Diego, talks with Nature Computational Science about his current research, the density functional theory (DFT) work that was recognized by the 1998 Nobel Prize in Chemistry — awarded to his co-author Dr Walter Kohn — and where he thinks the field is heading.

    • Kaitlin McCardle
  • Comments & Opinion |

    Dr Arieh Warshel, distinguished professor of chemistry at the University of Southern California and 2013 Nobel laureate in chemistry, discusses with Nature Computational Science past and current research, his Nobel Prize, and the benefits and challenges of using computational modeling in his work.

    • Kaitlin McCardle
  • Comments & Opinion
    | Open Access

    Adiabatic state preparation (ASP) represents an efficient way of generating correlated wave functions on quantum computers for subsequent quantum simulation. Here, the author discusses recent work that numerically studied the performance of ASP on strongly correlated molecules and presented several approaches of improving the quality of prepared ground state wave functions.

    • Libor Veis