74 citations · 202 across the 11 of their papers we have counts for
Showing 2023Show all
2 papers · 1 filter
physics.chem-ph2023★ 2 cited
Exploratory Data Science on Supercomputers for Quantum Mechanical Calculations
William Dawson, Louis Beal, Laura E. Ratcliff +3
Literate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is ap…
physics.chem-ph2023★ 4 cited
Complexity Reduction in Density Functional Theory: Locality in Space and Energy
William Dawson, Eisuke Kawashima, Laura E. Ratcliff +3
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developm…