A velocity formulation of pure and mixed first hyperpolarizabilities for HRS-OA is derived using velocity operators in quadratic response functions, yielding origin-independent results with one-to-one correspondence to gauge-origin shifts in the length formulation.
Kumar \ and\ author S
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Derives nuclear-velocity phases and corrections to PAW pseudo-potential Hamiltonians enabling Galilean-invariant non-adiabatic Ehrenfest dynamics.
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Velocity Formulations for Hyper-Rayleigh Scattering Optical Activity Spectroscopy: Addressing the Origin-dependence Problem
A velocity formulation of pure and mixed first hyperpolarizabilities for HRS-OA is derived using velocity operators in quadratic response functions, yielding origin-independent results with one-to-one correspondence to gauge-origin shifts in the length formulation.
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Non-adiabatic Ehrenfest dynamics with norm-conserving and ultra-soft pseudo-potentials with nuclear velocity corrections on the atomic orbitals within the Projector Augmented Wave Method framework
Derives nuclear-velocity phases and corrections to PAW pseudo-potential Hamiltonians enabling Galilean-invariant non-adiabatic Ehrenfest dynamics.