[HTML][HTML] Fast semistochastic heat-bath configuration interaction
This paper presents in detail our fast semistochastic heat-bath configuration interaction
(SHCI) method for solving the many-body Schrödinger equation. We identify and eliminate …
(SHCI) method for solving the many-body Schrödinger equation. We identify and eliminate …
Direct comparison of many-body methods for realistic electronic Hamiltonians
A large collaboration carefully benchmarks 20 first-principles many-body electronic structure
methods on a test set of seven transition metal atoms and their ions and monoxides. Good …
methods on a test set of seven transition metal atoms and their ions and monoxides. Good …
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe (II) …
M Reimann, M Kaupp - Journal of Chemical Theory and …, 2022 - ACS Publications
The CASPT2+ δMRCI composite approach reported in a companion paper has been
extended and used to provide high-quality reference data for a series of adiabatic spin gaps …
extended and used to provide high-quality reference data for a series of adiabatic spin gaps …
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo …
The bond dissociation energies of a set of 44 3 d transition metal-containing diatomics are
computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a …
computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a …
Benchmarks and reliable DFT results for spin gaps of small ligand Fe (II) complexes
All-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe (II)
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
Reference vertical excitation energies for transition metal compounds
D Jacquemin, F Kossoski, F Gam… - Journal of Chemical …, 2023 - ACS Publications
To enrich and enhance the diversity of the quest database of highly accurate excitation
energies [Véril, M.; et al. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2021, 11, e1517], we …
energies [Véril, M.; et al. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2021, 11, e1517], we …
Insights into electronic and optical properties of CrH hydrides
Z Tang, Y Duan, M Peng, S Zheng, M Li - Vacuum, 2023 - Elsevier
The first-principles calculations were employed to systematically explore the structural,
electronic, and optical properties of cubic (C) and hexagonal (H1 and H2) CrH hydrides, for …
electronic, and optical properties of cubic (C) and hexagonal (H1 and H2) CrH hydrides, for …
Calculation of metallocene ionization potentials via auxiliary field quantum Monte Carlo: toward benchmark quantum chemistry for transition metals
The accurate ab initio prediction of ionization energies is essential to understanding the
electrochemistry of transition metal complexes in both materials science and biological …
electrochemistry of transition metal complexes in both materials science and biological …
Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
A Scemama, Y Garniron, M Caffarel… - Journal of chemical …, 2018 - ACS Publications
In diffusion Monte Carlo (DMC) methods, the nodes (or zeroes) of the trial wave function
dictate the magnitude of the fixed-node (FN) error. In standard DMC implementations, the …
dictate the magnitude of the fixed-node (FN) error. In standard DMC implementations, the …
Accuracy of ab initio electron correlation and electron densities in vanadium dioxide
Diffusion quantum Monte Carlo results are used as a reference to analyze properties related
to phase stability and magnetism in vanadium dioxide computed with various formulations of …
to phase stability and magnetism in vanadium dioxide computed with various formulations of …