Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry
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 …
[HTML][HTML] Excited states with pair coupled cluster doubles tailored coupled cluster theory
It is known that some non-dynamic effects of electron correlation can be included in coupled
cluster theory using a tailoring technique that separates the effects of non-dynamic and …
cluster theory using a tailoring technique that separates the effects of non-dynamic and …
Seniority and hierarchy configuration interaction for radicals and excited states
Hierarchy configuration interaction (hCI) has recently been introduced as an alternative
configuration interaction (CI) route combining excitation degree and seniority number and …
configuration interaction (CI) route combining excitation degree and seniority number and …
Excited states from state-specific orbital-optimized pair coupled cluster
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted
to electron pairs) has a series of interesting features. Among others, it provides ground-state …
to electron pairs) has a series of interesting features. Among others, it provides ground-state …
The relationship between structure and excited-state properties in polyanilines from geminal-based methods
We employ state-of-the-art quantum chemistry methods to study the structure-to-property
relationship in polyanilines (PANIs) of different lengths and oxidation states. Specifically, we …
relationship in polyanilines (PANIs) of different lengths and oxidation states. Specifically, we …
[HTML][HTML] PyBEST: Improved functionality and enhanced performance
We present a methodological update to the Pythonic Black-box Electronic Structure Tool
(PyBEST), a fully-fledged modern electronic structure software package. Among other …
(PyBEST), a fully-fledged modern electronic structure software package. Among other …
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 …
[HTML][HTML] Variational coupled cluster for ground and excited states
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear
polynomial equations in order to determine the so-called amplitudes that are then used to …
polynomial equations in order to determine the so-called amplitudes that are then used to …