This work investigates the scattering of hydrogen atoms from a germanium surface, a process characterized by non-adiabatic energy dissipation due to electronic excitations that cannot be described within the Born–Oppenheimer approximation. To get insight into this phenomenon, diabatic potential energy surfaces were constructed using constrained density functional theory (cDFT), complemented by Bader charge analysis.
Constrained-DFT for diabatic PES mapping : The case of an H atom scattering from a Ge(111) surface / S. Oregioni, X. Lu, N. Hertl, R.J. Maurer, R. Martinazzo. Abinit school Bruyères-le-Châtel 2026.
Constrained-DFT for diabatic PES mapping : The case of an H atom scattering from a Ge(111) surface
S. Oregioni;R. Martinazzo
2026
Abstract
This work investigates the scattering of hydrogen atoms from a germanium surface, a process characterized by non-adiabatic energy dissipation due to electronic excitations that cannot be described within the Born–Oppenheimer approximation. To get insight into this phenomenon, diabatic potential energy surfaces were constructed using constrained density functional theory (cDFT), complemented by Bader charge analysis.
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