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 …
Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?
M Radoń - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Accurate prediction of energy differences between alternative spin states of transition metal
complexes is essential in computational (bio) inorganic chemistry—for example, in …
complexes is essential in computational (bio) inorganic chemistry—for example, in …
Assessment of DLPNO-MP2 approximations in double-hybrid DFT
H Neugebauer, P Pinski, S Grimme… - Journal of Chemical …, 2023 - ACS Publications
The unfavorable scaling (N 5) of the conventional second-order Møller–Plesset theory (MP2)
typically prevents the application of double-hybrid (DH) density functionals to large systems …
typically prevents the application of double-hybrid (DH) density functionals to large systems …
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 …
Benchmark phaseless auxiliary-field quantum Monte Carlo method for small molecules
We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte
Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with …
Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with …
[HTML][HTML] Dispersion-corrected r2SCAN based double-hybrid functionals
L Wittmann, H Neugebauer, S Grimme… - The Journal of Chemical …, 2023 - pubs.aip.org
The regularized and restored semi-local meta-generalized gradient approximation (meta-
GGA) exchange–correlation functional r 2 SCAN [Furness et al., J. Phys. Chem. Lett. 11 …
GGA) exchange–correlation functional r 2 SCAN [Furness et al., J. Phys. Chem. Lett. 11 …
Toward linear scaling auxiliary-field quantum monte carlo with local natural orbitals
We develop a local correlation variant of auxiliary-field quantum Monte Carlo (AFQMC)
based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC …
based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC …
[HTML][HTML] Ionization energies of metallocenes: a coupled cluster study of cobaltocene
HM Aðalsteinsson, R Bjornsson - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
Open-shell transition metal chemistry presents challenges to contemporary electronic
structure methods, based on either density functional or wavefunction theory. While CCSD …
structure methods, based on either density functional or wavefunction theory. While CCSD …