250 citations · 973 across the 45 of their papers we have counts for
45 papers
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…
Tensor Algebra Processing Primitives (TAPP): Towards a Standard for Tensor Operations
Jan Brandejs, Niklas Hörnblad, Edward F. Valeev +4
To address the absence of a universal standard interface for tensor operations, we introduce the Tensor Algebra Processing Primitives (TAPP), a C-based interface designed to decoup…
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…
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…