Enabling large-scale correlated electronic structure calculations: scaling the RI-MP2 method on summit
Second-order Møller-Plesset perturbation theory using the Resolution-of-the-Identity
approximation (RI-MP2) is a state-of-the-art approach to accurately estimate many-body …
approximation (RI-MP2) is a state-of-the-art approach to accurately estimate many-body …
An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures
C Snowdon, GMJ Barca - Journal of Chemical Theory and …, 2024 - ACS Publications
Second-order Møller–Plesset perturbation theory (MP2) using the Resolution of the Identity
approximation (RI-MP2) is a widely used method for computing molecular energies beyond …
approximation (RI-MP2) is a widely used method for computing molecular energies beyond …
Q-MP2-OS: Møller–Plesset correlation energy by quadrature
We present a quadrature-based algorithm for computing the opposite-spin component of the
MP2 correlation energy which scales quadratically with basis set size and is well-suited to …
MP2 correlation energy which scales quadratically with basis set size and is well-suited to …
Single-precision open-shell CCSD and CCSD (T) calculations on graphics processing units
Z Wang, M Guo, F Wang - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
It has been shown that coupled-cluster calculations with single-precision data are able to
provide correlation energy with insignificant loss of accuracy. In this work, we employed …
provide correlation energy with insignificant loss of accuracy. In this work, we employed …
Energy correction and analytic energy gradients due to triples in CCSD (T) with spin–orbit coupling on graphic processing units using single-precision data
M Guo, Z Wang, Y Lu, F Wang - Molecular Physics, 2021 - Taylor & Francis
Calculating the contribution of triples ((T)) to the correlation energy, the density matrices and
the constant terms in the Λ equation is the most expensive steps in obtaining analytic energy …
the constant terms in the Λ equation is the most expensive steps in obtaining analytic energy …
A hybrid CPU/GPU method for Hartree–Fock self-consistent-field calculation
J Qi, Y Zhang, M Yang - The Journal of Chemical Physics, 2023 - pubs.aip.org
The calculation of two-electron repulsion integrals (ERIs) is a crucial aspect of Hartree–Fock
calculations. In computing the ERIs of varying angular momentum, both the central …
calculations. In computing the ERIs of varying angular momentum, both the central …
Efficient computation of integrals in modern correlated methods
SC McKenzie - 2020 - ses.library.usyd.edu.au
This thesis improves computational efficiency in two domains of quantum chemistry. Firstly,
we improve the efficiency of computing atomic orbital (AO) integrals. We efficiently compute …
we improve the efficiency of computing atomic orbital (AO) integrals. We efficiently compute …