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 …
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …
consequence of the advent of quantum computers, will herald a new era of chemical …
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 …
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 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 …
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 …
The shape of full configuration interaction to come
JJ Eriksen - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
A transferable recommender approach for selecting the best density functional approximations in chemical discovery
Approximate density functional theory has become indispensable owing to its balanced cost–
accuracy trade-off, including in large-scale screening. To date, however, no density …
accuracy trade-off, including in large-scale screening. To date, however, no density …
Taming the sign problem in auxiliary-field quantum Monte Carlo using accurate wave functions
We explore different ways of incorporating accurate trial wave functions into free projection
auxiliary-field quantum Monte Carlo (fp-AFQMC). States employed include coupled-cluster …
auxiliary-field quantum Monte Carlo (fp-AFQMC). States employed include coupled-cluster …