QMol-grid: A MATLAB package for quantum-mechanical simulations in atomic and molecular systems
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arXiv
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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866909393125113856 |
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| author | Mauger, Francois Chandre, Cristel |
| author_facet | Mauger, Francois Chandre, Cristel |
| contents | The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the Schrodinger equation, density-functional theory, and Hartree-Fock levels of theory as well as propagators for field-free and field-driven time-dependent Schrodinger equation (TDSE) and real-time time-dependent density-functional theory (TDDFT), using symplectic-split schemes. The package is written using MATLAB's object-oriented features and handle classes. It is designed to facilitate access to the wave function(s) (TDSE) and the Kohn-Sham orbitals (TDDFT) within MATLAB's environment. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_17938 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | QMol-grid: A MATLAB package for quantum-mechanical simulations in atomic and molecular systems Mauger, Francois Chandre, Cristel Computational Physics The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the Schrodinger equation, density-functional theory, and Hartree-Fock levels of theory as well as propagators for field-free and field-driven time-dependent Schrodinger equation (TDSE) and real-time time-dependent density-functional theory (TDDFT), using symplectic-split schemes. The package is written using MATLAB's object-oriented features and handle classes. It is designed to facilitate access to the wave function(s) (TDSE) and the Kohn-Sham orbitals (TDDFT) within MATLAB's environment. |
| title | QMol-grid: A MATLAB package for quantum-mechanical simulations in atomic and molecular systems |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2406.17938 |