Momentum conservation for ab initio calculations with pseudopotentials via a phase space electronic structure formulation

Guy Ohad, Nadine C. Bradbury, Joseph E. Subotnik

We demonstrate how to build a robust phase space electronic Hamiltonian ${\hat{H}}_{\text{PS}}(\mathbf{R},\mathbf{P})$ that depends on nuclear position $\mathbf{R}$ and nuc…