[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices
The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …
received significant attention from the research community in recent years. It uses the …
Heat-bath configuration interaction: An efficient selected configuration interaction algorithm inspired by heat-bath sampling
We introduce a new selected configuration interaction plus perturbation theory algorithm that
is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This …
is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This …
The ground state electronic energy of benzene
JJ Eriksen, TA Anderson, JE Deustua… - The journal of …, 2020 - ACS Publications
We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …
Semistochastic heat-bath configuration interaction method: Selected configuration interaction with semistochastic perturbation theory
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes,
Tubman, Umrigar, J. Chem. Theory Comput. 2016, 12, 3674], by introducing a …
Tubman, Umrigar, J. Chem. Theory Comput. 2016, 12, 3674], by introducing a …
[HTML][HTML] A deterministic alternative to the full configuration interaction quantum Monte Carlo method
Development of exponentially scaling methods has seen great progress in tackling larger
systems than previously thought possible. One such technique, full configuration interaction …
systems than previously thought possible. One such technique, full configuration interaction …
The static–dynamic–static family of methods for strongly correlated electrons: methodology and benchmarking
A series of methods (SDSCI, SDSPT2, iCI, iCIPT2, iCISCF (2), iVI, and iCAS) is introduced to
accurately describe strongly correlated systems of electrons. Born from the (restricted) static …
accurately describe strongly correlated systems of electrons. Born from the (restricted) static …
[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 …
[HTML][HTML] NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …
[HTML][HTML] Excited states using semistochastic heat-bath configuration interaction
We extend our recently developed heat-bath configuration interaction (HCI) algorithm, and
our semistochastic algorithm for performing multireference perturbation theory, to calculate …
our semistochastic algorithm for performing multireference perturbation theory, to calculate …
Iterative configuration interaction with selection
Even when starting with very poor initial guess, the iterative configuration interaction (iCI)
approach [J. Chem. Theory Comput. 12, 1169 (2016)] for strongly correlated electrons can …
approach [J. Chem. Theory Comput. 12, 1169 (2016)] for strongly correlated electrons can …