390 citations · 1.8k across the 24 of their papers we have counts for
7 papers · 1 filter
Accurate many-body electronic structure near the basis set limit: application to the chromium dimer
Junhao Li, Yuan Yao, Adam A. Holmes +4
We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater d…
Fast Semistochastic Heat-Bath Configuration Interaction
Junhao Li, Matt Otten, Adam A Holmes +2
This paper presents in detail our fast semistochastic heat-bath configuration interaction (SHCI) method for solving the many-body Schrodinger equation. We identify and eliminate co…
Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction
Alan D. Chien, Adam A. Holmes, Matthew Otten +3
The electronically excited states of methylene (CH), ethylene (CH), butadiene (CH), hexatriene (CH), and ozone (O) have long proven challenging due…
Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory
Sandeep Sharma, Adam Holmes, Guillaume Jeanmairet +2
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic…
Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer
Sandeep Sharma, Takeshi Yanai, George H. Booth +2
We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte…
Fixed-node diffusion Monte Carlo study of the structures of m-benzyne
W. A. Al-Saidi, C. J. Umrigar
Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of cou…
Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density
Julien Toulouse, Roland Assaraf, C. J. Umrigar
We construct improved quantum Monte Carlo estimators for the spherically- and system-averaged electron pair density (i.e. the probability density of finding two electrons separated…