250 citations · 973 across the 45 of their papers we have counts for
6 papers · 1 filter
Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
Samuel A. Slattery, Edward F. Valeev
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomi…
"Best" iterative coupled-cluster triples model: More evidence for 3CC
Nakul Teke, Ajay Melekamburath, Bimal Gaudel +1
To follow up on the unexpectedly-good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [J. Chem. Phys. 151, 064102 (2019)] we performed a…
Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation
Samuel A. Slattery, Jaden C. Yon, Edward F. Valeev
We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn-Sham Density Functional Theory…
3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
Andrey Asadchev, Edward F. Valeev
We report an implementation of the McMurchie-Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular mo…
Relativistic coupled cluster with completely renormalized and perturbative triples corrections
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +4
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C)…
CoNST: Code Generator for Sparse Tensor Networks
Saurabh Raje, Yufan Xu, Atanas Rountev +2
Sparse tensor networks are commonly used to represent contractions over sparse tensors. Tensor contractions are higher-order analogs of matrix multiplication. Tensor networks arise…