2 papers
physics.comp-ph2020
Uncertainty relations for the Hohenberg-Kohn theorem
Purnima Ghale
How does charge density constrain many-body wavefunctions in nature? The Hohenberg-Kohn theorem for non-relativistic, interacting many-body Schrödinger systems is well-known and wa…
physics.comp-ph2018
Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning
Purnima Ghale, Matthew P. Kroonblawd, Susan M. Mniszewski +6
Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD ar…