250 citations · 973 across the 45 of their papers we have counts for
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Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
Kshitijkumar A. Surjuse, Zhihao Deng, Andrey Asadchev +1
In J. Chem. Phys. 152, 144105 (2020) Lehtola et al introduced the efficient Gaussian-basis representation of Superposition of Atomic Potentials (SAP) which "can be easily implement…
SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian With Size-Intensive Picture Change
Kshitijkumar A. Surjuse, Edward F. Valeev
We present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola's superposition of atomic potentials (SAP) [S. Le…
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…
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…