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.
Recent Ad- vances in Wave Function-Based Methods of Molecular-Property Calculations
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Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
Rothe's method stabilizes Gaussian wavepacket propagation for quantum dynamics, yielding grid-comparable accuracy for electronic and rovibrational processes including high-harmonic generation using remarkably few functions.
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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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On the existence of distinct equilibrium configurations under orienting external electric fields
Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
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Rothe's Method for Quantum Dynamics in Atoms and Molecules with Gaussian Wavepackets
Rothe's method stabilizes Gaussian wavepacket propagation for quantum dynamics, yielding grid-comparable accuracy for electronic and rovibrational processes including high-harmonic generation using remarkably few functions.