463 citations · 2.3k across the 58 of their papers we have counts for
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Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics
Robert Schade, Tobias Kenter, Hossam Elgabarty +3
The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arit…
Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers
Robert Schade, Carsten Bauer, Konstantin Tamoev +3
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach…