Physics – Computational Physics
Scientist
Physics
Computational Physics
Scientist
A converse approach to the calculation of NMR shielding tensors
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
Automated quantum conductance calculations using maximally-localised Wannier functions
Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
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