2 papers
cond-mat.mtrl-sci2026
Addressing Ill-conditioning in Density Functional Theory for Reliable Machine Learning
L. Arnstein, J. Wetherell, R. Lawrence +2
In principle, machine learning (ML) can be used to obtain any electronic property of a many-body system from its electron density within density functional theory. However, some ph…
physics.comp-ph2025
Acceleration of the CASINO quantum Monte Carlo software using graphics processing units and OpenACC
B. Thorpe, M. J. Smith, P. J. Hasnip +1
We describe how quantum Monte Carlo calculations using the CASINO software can be accelerated using graphics processing units (GPUs) and OpenACC. In particular we consider offloadi…