1 code implementation • 27 Sep 2018 • Zhendong Li, Junhao Li, Nikesh S. Dattani, C. J. Umrigar, Garnet Kin-Lic Chan
We report that a recent active space model of the nitrogenase FeMo cofactor, proposed in the context of quantum simulations, is not representative of the electronic structure of the FeMo cofactor ground-state.
Chemical Physics Quantum Physics
no code implementations • 27 May 2017 • Bastien Mussard, Emanuele Coccia, Roland Assaraf, Matt Otten, C. J. Umrigar, Julien Toulouse
We present the extension of variational Monte Carlo (VMC) to the calculation of electronic excitation energies and oscillator strengths using time-dependent linear-response theory.
Chemical Physics Computational Physics
