QUESTDB: A database of highly accurate excitation energies for the electronic structure community
We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …
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 …
Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze
ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum
chemical systems on near-term quantum computers. While its iterative process …
chemical systems on near-term quantum computers. While its iterative process …
The shape of full configuration interaction to come
JJ Eriksen - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
[HTML][HTML] Rationale for the extrapolation procedure in selected configuration interaction
HGA Burton, PF Loos - The Journal of Chemical Physics, 2024 - pubs.aip.org
Selected configuration interaction (SCI) methods have emerged as state-of-the-art
methodologies for achieving high accuracy and generating benchmark reference data for …
methodologies for achieving high accuracy and generating benchmark reference data for …
Further development of iCIPT2 for strongly correlated electrons
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with
selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 2020, 16 …
selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 2020, 16 …
The performance of CIPSI on the ground state electronic energy of benzene
Following the recent work of Eriksen et al.[J. Phys. Chem. Lett. 11, 8922 (2020)], we report
the performance of the configuration interaction using a perturbative selection made …
the performance of the configuration interaction using a perturbative selection made …
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 …
Accurate full configuration interaction correlation energy estimates for five-and six-membered rings
Following our recent work on the benzene molecule [P.-F. Loos, Y. Damour, and A.
Scemama, J. Chem. Phys. 153, 176101 (2020)], motivated by the blind challenge of Eriksen …
Scemama, J. Chem. Phys. 153, 176101 (2020)], motivated by the blind challenge of Eriksen …
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 …