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…
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…