Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry
P Tecmer, K Boguslawski - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
In this review, we discuss the recent progress in develo** geminal-based theories for
challenging problems in quantum chemistry. Specifically, we focus on the antisymmetrized …
challenging problems in quantum chemistry. Specifically, we focus on the antisymmetrized …
Geminal-based strategies for modeling large building blocks of organic electronic materials
We elaborate on unconventional electronic structure methods based on geminals and their
potential to advance the rapidly develo** field of organic photovoltaics (OPVs) …
potential to advance the rapidly develo** field of organic photovoltaics (OPVs) …
Single Reference Treatment of Strongly Correlated H4 and H10 Isomers with Richardson–Gaudin States
Richardson–Gaudin (RG) states are employed as a variational wave function ansatz for
strongly correlated isomers of H4 and H10. In each case, a single RG state describes the …
strongly correlated isomers of H4 and H10. In each case, a single RG state describes the …
Near-exact treatment of seniority-zero ground and excited states with a Richardson–Gaudin mean-field
CÉ Fecteau, S Cloutier, JD Moisset, J Boulay… - The Journal of …, 2022 - pubs.aip.org
Eigenvectors of the reduced Bardeen–Cooper–Schrieffer (BCS) Hamiltonian, Richardson–
Gaudin (RG) states, are used as a variational wavefunction ansatz for strongly correlated …
Gaudin (RG) states, are used as a variational wavefunction ansatz for strongly correlated …
Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost
Tailored coupled cluster theory represents a computationally inexpensive way to describe
static and dynamical electron correlation effects. In this work, we scrutinize the performance …
static and dynamical electron correlation effects. In this work, we scrutinize the performance …
Richardson–Gaudin mean-field for strong correlation in quantum chemistry
PA Johnson, CÉ Fecteau, F Berthiaume… - The Journal of …, 2020 - pubs.aip.org
Ground state eigenvectors of the reduced Bardeen–Cooper–Schrieffer Hamiltonian are
employed as a wavefunction Ansatz to model strong electron correlation in quantum …
employed as a wavefunction Ansatz to model strong electron correlation in quantum …
Efficient description of strongly correlated electrons with mean-field cost
We present an efficient approach to the electron correlation problem that is well suited for
strongly interacting many-body systems, but requires only mean-field-like computational …
strongly interacting many-body systems, but requires only mean-field-like computational …
A configuration interaction correction on top of pair coupled cluster doubles
Numerous numerical studies have shown that geminal-based methods are a promising
direction to model strongly correlated systems with low computational costs. Several …
direction to model strongly correlated systems with low computational costs. Several …
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
R Chakraborty, MMF de Moraes… - Journal of Chemical …, 2024 - ACS Publications
The dipole moment is a crucial molecular property linked to a molecular system's bond
polarity and overall electronic structure. To that end, the electronic dipole moment, which …
polarity and overall electronic structure. To that end, the electronic dipole moment, which …
Assessing the accuracy of new geminal-based approaches
We present a systematic theoretical study on the dissociation of diatomic molecules and
their spectroscopic constants using our recently presented geminal-based wave function …
their spectroscopic constants using our recently presented geminal-based wave function …