1.2k citations · 5.5k across the 46 of their papers we have counts for
Showing 2017Show all
3 papers · 1 filter
physics.comp-ph2017★ 161 cited
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
Mario Motta, Shiwei Zhang
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a…
cond-mat.str-el2017★ 55 cited
Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo
Mario Motta, Shiwei Zhang
We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to con…
physics.comp-ph2017★ 244 cited
Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan +18
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and…