250 citations · 973 across the 45 of their papers we have counts for
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Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
Samuel R. Powell, Edward F. Valeev
An accurate description of electron correlation energies in molecules requires either basis set extrapolation or the use of explicitly-correlated wave functions that address the de…
Pauli propagation enables fast classical simulation of strongly correlated quantum systems
Chinmay Shrikhande, Arnab Bachhar, Aaron Rodriguez Jimenez +2
Ground state energy estimation for strongly correlated quantum systems remains a central challenge in computational physics and chemistry. While tensor network methods like DMRG pr…
SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities
Bimal Gaudel, Robert G. Adam, Ajay Melekamburath +5
SeQuant is an open-source library for symbolic algebra of tensors over commutative (scalar) and non-commutative (operator) rings. The key innovation supporting most of its function…
Towards Balanced Description of Ground and Excited States with Transcorrelated F12 Methods
Conner Masteran, Bimal Gaudel, Edward F. Valeev
By correlating only the 1-particle states occupied in the reference determinant the conventional design for the single-reference R12/F12 explicitly-correlated methods biases them t…
Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
Kshitijkumar A. Surjuse, Edward F. Valeev
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracte…
Implementation of McMurchie-Davidson algorithm for Gaussian AO integrals suited for SIMD processors
Andrey Asadchev, Edward F. Valeev
We report an implementation of the McMurchie-Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (S…
Slimmer Geminals For Accurate F12 Electronic Structure Models
Samuel R. Powell, Kshitijkumar A. Surjuse, Bimal Gaudel +1
The Slater-type F12 geminal lengthscales originally tuned for the second-order Møller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagona…
Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy
Samragni Banerjee, Run R. Li, Brandon C. Cooper +4
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculatio…