QMol-grid : A MATLAB package for quantum-mechanical simulations in atomic and molecular systems
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 Schrödinger equation, density-functional theory, and Hartree–Fo...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-12-01
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| Series: | SoftwareX |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352711024003388 |