A new freely-downloadable hands-on density-functional theory workbook using a freely-downloadable version of deMon2k
نویسندگان
چکیده
Abstract A hands-on workbook for density-functional theory (DFT) has been developed that can be used to provide practical teaching students at the Masters or advanced undergraduate level is free, on a student’s own personal computer, and complements formal course work. The also very much intended encourage explore program options, discover limitations, puzzle out what do when does not work as expected, help transition thinking using quantum chemistry programs researcher might do. After describing structure of workbook, we describe how thus far tool useful step towards research-level problems.
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ژورنال
عنوان ژورنال: Pure and Applied Chemistry
سال: 2023
ISSN: ['0033-4545', '1365-3075']
DOI: https://doi.org/10.1515/pac-2022-1109