Extension of selected configuration interaction for transcorrelated methods
In this work, we present an extension of popular selected configuration interaction (SCI)
algorithms to the Transcorrelated (TC) framework. Although we used in this work the recently …
algorithms to the Transcorrelated (TC) framework. Although we used in this work the recently …
Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation
We introduce a novel three-body correlation factor that is designed to vanish in the core
region around each nucleus and approach a universal two-body correlation factor for …
region around each nucleus and approach a universal two-body correlation factor for …
Nonunitary projective transcorrelation theory inspired by the f12 ansatz
SL Ten-No - The Journal of Chemical Physics, 2023 - pubs.aip.org
An alternative nonunitary transcorrelation, inspired by the F12 ansatz, is investigated. In
contrast to the Jastrow transcorrelation of Boys-Handy, the effective Hamiltonian of this …
contrast to the Jastrow transcorrelation of Boys-Handy, the effective Hamiltonian of this …
TC++: First-principles calculation code for solids using the transcorrelated method
M Ochi - Computer Physics Communications, 2023 - Elsevier
TC++ is a free/libre open-source software of the transcorrelated (TC) method for first-
principles calculation of solids. Here, the TC method is one of the promising wave-function …
principles calculation of solids. Here, the TC method is one of the promising wave-function …
Sorting out quantum monte carlo
Molecular modeling at the quantum level requires choosing a parameterization of the
wavefunction that both respects the required particle symmetries, and is scalable to systems …
wavefunction that both respects the required particle symmetries, and is scalable to systems …
Toward Compact Selected Configuration Interaction Wave Functions with Quantum Monte Carlo─A Case Study of C2
J Ludovicy, R Dahl, A Luchow - Journal of Chemical Theory and …, 2023 - ACS Publications
The 1Σg+ ground state of C2 is investigated using truncated CIPSI-Jastrow CSF wave
functions with Hartree–Fock orbitals within the framework of variational and diffusion …
functions with Hartree–Fock orbitals within the framework of variational and diffusion …
Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor
In this work, we develop a mathematical framework for a selected configuration interaction
(SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi …
(SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi …
Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of …
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a
Hamiltonian. Since the GS is always bosonic, in Fermionic systems, the projection needs to …
Hamiltonian. Since the GS is always bosonic, in Fermionic systems, the projection needs to …
Compactification of Determinant Expansions via Transcorrelation
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert
spaces than the conventional full CI (FCI) method, the scaling of their computational cost …
spaces than the conventional full CI (FCI) method, the scaling of their computational cost …
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
We show that recently developed quantum Monte Carlo methods, which provide accurate
vertical transition energies for single excitations, also successfully treat double excitations …
vertical transition energies for single excitations, also successfully treat double excitations …