Johann V. Pototschnig

Periodic GFN2- x TB in CP2K: Multipolar Ewald Electrostatics, k-Point Sampling, and Transferability Benchmarks for Solids

Extended tight-binding methods are attractive for condensed-phase simulations because they retain an explicit electronic Hamiltonian at a cost far below conventional density functional theory. Their transferability to periodic materials, however, cannot be assessed reliably without a genuinely periodic Hamiltonian, B...