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Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments and parallel distribution
N. S. Blunt, George H. Booth, Ali Alavi
We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is desc…
The Python-based Simulations of Chemistry Framework (PySCF)
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt +9
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in…
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat +7
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theor…