Deformed explicitly correlated Gaussians
| Autor: | Matthew Beutel, Yasuyuki Suzuki, Chenhang Huang, Alexander Ahrens, Kalman Varga |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Physics
Chemical Physics (physics.chem-ph) Quantum Physics Gaussian General Physics and Astronomy FOS: Physical sciences Basis function 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Term (time) symbols.namesake Matrix (mathematics) Dipole Physics - Chemical Physics 0103 physical sciences symbols Coulomb Physical and Theoretical Chemistry 010306 general physics 0210 nano-technology Hamiltonian (quantum mechanics) Quantum Physics (quant-ph) Mathematical physics |
| Zdroj: | The Journal of chemical physics. 155(21) |
| ISSN: | 1089-7690 |
| Popis: | Deformed explicitly correlated Gaussian (DECG) basis functions are introduced, and their matrix elements are calculated. All matrix elements can be calculated analytically in a closed form, except the Coulomb one, which has to be approximated by a Gaussian expansion. The DECG basis functions can be used to solve problems with nonspherical potentials. One example of such potential is the dipole self-interaction term in the Pauli-Fierz Hamiltonian. Examples are presented showing the accuracy and necessity of deformed Gaussian basis functions to accurately solve light-matter coupled systems in cavity QED. |
| Databáze: | OpenAIRE |
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