Faster self-consistent field (SCF) calculations on GPU clusters
A novel implementation of the self-consistent field (SCF) procedure specifically designed for
high-performance execution on multiple graphics processing units (GPUs) is presented. The …
high-performance execution on multiple graphics processing units (GPUs) is presented. 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 …
Density matrices of seniority-zero geminal wavefunctions
JD Moisset, CÉ Fecteau, PA Johnson - The Journal of Chemical …, 2022 - pubs.aip.org
Scalar products and density matrix elements of closed-shell pair geminal wavefunctions are
evaluated directly in terms of the pair amplitudes, resulting in an analog of Wick's theorem …
evaluated directly in terms of the pair amplitudes, resulting in an analog of Wick's theorem …
[HTML][HTML] High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster
(CC) energetics [JE Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017) …
(CC) energetics [JE Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017) …
Scaling the hartree-fock matrix build on summit
Usage of Graphics Processing Units (GPU) has become strategic for simulating the
chemistry of large molecular systems, with the majority of top supercomputers utilizing GPUs …
chemistry of large molecular systems, with the majority of top supercomputers utilizing GPUs …
Converging high-level coupled-cluster energetics via adaptive selection of excitation manifolds driven by moment expansions
ABSTRACT A novel approach to rapidly converging high-level coupled-cluster (CC)
energetics in an automated fashion is proposed. The key idea is an adaptive selection of …
energetics in an automated fashion is proposed. The key idea is an adaptive selection of …
Richardson-Gaudin States
PA Johnson - arxiv preprint arxiv:2312.08804, 2023 - arxiv.org
This chapter gives an overview of Richardson-Gaudin states which represent weakly
correlated pairs of electrons. They are parametrized by sets of numbers obtained from non …
correlated pairs of electrons. They are parametrized by sets of numbers obtained from non …
Bonding analysis of water clusters using quasi-atomic orbitals
The quasi-atomic orbital (QUAO) bonding analysis introduced by Ruedenberg and co-
workers is used to develop an understanding of the hydrogen bonds in small water clusters …
workers is used to develop an understanding of the hydrogen bonds in small water clusters …
Complete-active-space extended Koopmans theorem method
The complete-active-space (CAS) extended Koopmans theorem (EKT) method is defined as
a special case of the EKT in which the reference state is a CAS configuration interaction (CI) …
a special case of the EKT in which the reference state is a CAS configuration interaction (CI) …
The electronic structure of 2 (5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
The electronic state spectroscopy of 2 (5H)-thiophenone, C4H4OS, has been investigated
by high-resolution vacuum ultraviolet photoabsorption in the 3.76–10.69 eV energy range …
by high-resolution vacuum ultraviolet photoabsorption in the 3.76–10.69 eV energy range …