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) …
Purification-based quantum error mitigation of pair-correlated electron simulations
An important measure of the development of quantum computing platforms has been the
simulation of increasingly complex physical systems. Before fault-tolerant quantum …
simulation of increasingly complex physical systems. Before fault-tolerant quantum …
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 …
Seniority zero pair coupled cluster doubles theory
Coupled cluster theory with single and double excitations accurately describes weak
electron correlation but is known to fail in cases of strong static correlation. Fascinatingly …
electron correlation but is known to fail in cases of strong static correlation. Fascinatingly …
Jastrow-type decomposition in quantum chemistry for low-depth quantum circuits
Y Matsuzawa, Y Kurashige - Journal of chemical theory and …, 2020 - ACS Publications
We propose an efficient O (N 2)-parameter ansatz that consists of a sequence of exponential
operators, each of which is a unitary variant of Neuscamman's cluster Jastrow operator. The …
operators, each of which is a unitary variant of Neuscamman's cluster Jastrow operator. The …
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 …
Can single-reference coupled cluster theory describe static correlation?
While restricted single-reference coupled cluster theory truncated to singles and doubles
(CCSD) provides very accurate results for weakly correlated systems, it usually fails in the …
(CCSD) provides very accurate results for weakly correlated systems, it usually fails in the …
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 …