Twenty years of auxiliary-field quantum Monte Carlo in quantum chemistry: An overview and assessment on main group chemistry and bond-breaking
In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
Some recent developments in auxiliary-field quantum Monte Carlo for real materials
H Shi, S Zhang - The Journal of chemical physics, 2021 - pubs.aip.org
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method
for correlated many-electron systems, which is being increasingly applied in lattice models …
for correlated many-electron systems, which is being increasingly applied in lattice models …
Assessing density functional theory for chemically relevant open-shell transition metal reactions
Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …
careful assessment of the performance of density functional approximations (DFAs) on well …
Regularized second-order Møller–Plesset theory: A more accurate alternative to conventional MP2 for noncovalent interactions and transition metal thermochemistry …
Second-order Møller–Plesset theory (MP2) notoriously breaks down for π-driven dispersion
interactions and dative bonds in transition metal complexes. Herein, we investigate three …
interactions and dative bonds in transition metal complexes. Herein, we investigate three …
Correlation-consistent Gaussian basis sets for solids made simple
The rapidly growing interest in simulating condensed-phase materials using quantum
chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic …
chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic …
[HTML][HTML] Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
In this work, we provide a nuanced view of electron correlation in the context of transition
metal complexes, reconciling computational characterization via spin and spatial symmetry …
metal complexes, reconciling computational characterization via spin and spatial symmetry …
Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC
Generating accurate ab initio ionization energies for transition metal complexes is an
important step toward the accurate computational description of their electrocatalytic …
important step toward the accurate computational description of their electrocatalytic …
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond
Approximate solutions to the ab initio electronic structure problem have been a focus of
theoretical and computational chemistry research for much of the past century, with the goal …
theoretical and computational chemistry research for much of the past century, with the goal …
Revisiting the orbital energy-dependent regularization of orbital-optimized second-order Møller–Plesset theory
Optimizing orbitals in the presence of electron correlation, as in orbital-optimized second-
order Møller–Plesset perturbation theory (OOMP2), can remove artifacts associated with …
order Møller–Plesset perturbation theory (OOMP2), can remove artifacts associated with …
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
This study evaluates the precision of widely recognized quantum chemical methodologies,
CCSD (T), DLPNO–CCSD (T), and localized ph-AFQMC, for determining the …
CCSD (T), DLPNO–CCSD (T), and localized ph-AFQMC, for determining the …