Physics – Condensed Matter – Materials Science
Scientist
Physics
Condensed Matter
Materials Science
Scientist
Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals
Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids
Comparison of variational real-space representations of the kinetic energy operator
Electrostatic Interactions in Finite Systems treated with Periodic Boundary Conditions: Application to Linear-Scaling Density Functional Theory
Minimal parameter implicit solvent model for ab initio electronic structure calculations
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