Publication: Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory
Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory
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Mattiat, J., & Luber, S. (2022). Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation, 18, 5513–5526. https://doi.org/10.1021/acs.jctc.2c00644
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A velocity and symmetric gauge implementation for real-time time-dependent density functional theory (RT-TDDFT) in the CP2K package using a Gaussian and plane wave approach is presented, including the explicit gauge-transformed contributions due to the nonlocal part of pseudopotentials. Absorption spectra of gas-phase α-pinene are calculated in length and velocity gauges in the long-wavelength approximation for the application of a δ pulse in linear and full order. The velocity gauge implementation is also applied to a solvated uracil
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- Mattiat, Johann
- Luber, Sandra
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Mattiat, J., & Luber, S. (2022). Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation, 18, 5513–5526. https://doi.org/10.1021/acs.jctc.2c00644
