3 papers
physics.chem-ph2020
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond
Anouar Benali, Kevin Gasperich, Kenneth D. Jordan +9
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necess…
physics.comp-ph2019
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron, Thomas Applencourt, Kevin Gasperich +16
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determina…
physics.chem-ph2016
Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule
Michel Caffarel, Thomas Applencourt, Emmanuel Giner +1
All-electron Fixed-node Diffusion Monte Carlo (FN-DMC) calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The det…