energy error / energy expectation / surface hopping algorithm / lower surface energy / energy expectation values / cross product / odinger systems / population position momentum energy / surface hopping algorithms / energy surfaces / upper energy surface / energy expectation value / mean energy expec / energy surface populations / mean energy expectation / potential energy surfaces / reference solution / trajectory surface hopping algorithm / switch algorithm / momentum energy expectation / energy level populations / mean energy error / energy errors / switch surface hopping algorithm / energy / /
Single switch surface hopping for molecular dynamics with transitions Clotilde Fermanian Kammerer∗ Laboratoire d’Analyse et de Math´ematiques Appliqu´ees, UMR 8050, Universit´e Paris Est, 94010 Cr´eteil, France