{"id":13832850,"url":"https://github.com/cndaqiang/DFT-EXERCISES","last_synced_at":"2025-07-09T20:30:49.561Z","repository":{"id":90157873,"uuid":"160221656","full_name":"cndaqiang/DFT-EXERCISES","owner":"cndaqiang","description":"DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical  introduction[1]一书。理论依据为密度泛函(DFT)理论，电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述，使用投影缀加波赝势(PAW)描述电子与核的相互作用，计算程序为 Vienna Ab initio Simulation  Package(VASP) [2-6]。","archived":false,"fork":false,"pushed_at":"2021-08-27T07:19:58.000Z","size":10230,"stargazers_count":55,"open_issues_count":1,"forks_count":24,"subscribers_count":1,"default_branch":"master","last_synced_at":"2024-11-20T16:39:23.322Z","etag":null,"topics":["density-functional-theory-exercises","dft","vasp"],"latest_commit_sha":null,"homepage":"","language":"Shell","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/cndaqiang.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null}},"created_at":"2018-12-03T16:33:29.000Z","updated_at":"2024-11-16T10:07:04.000Z","dependencies_parsed_at":"2024-01-15T17:49:30.420Z","dependency_job_id":null,"html_url":"https://github.com/cndaqiang/DFT-EXERCISES","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/cndaqiang/DFT-EXERCISES","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cndaqiang%2FDFT-EXERCISES","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cndaqiang%2FDFT-EXERCISES/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cndaqiang%2FDFT-EXERCISES/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cndaqiang%2FDFT-EXERCISES/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/cndaqiang","download_url":"https://codeload.github.com/cndaqiang/DFT-EXERCISES/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cndaqiang%2FDFT-EXERCISES/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":264502642,"owners_count":23618663,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["density-functional-theory-exercises","dft","vasp"],"created_at":"2024-08-04T11:00:32.035Z","updated_at":"2025-07-09T20:30:46.954Z","avatar_url":"https://github.com/cndaqiang.png","language":"Shell","funding_links":[],"categories":["Quantum Chem, Coding and lab"],"sub_categories":[],"readme":"# DFT-EXERCISES\nDENSITY FUNCTIONAL THEORY EXERCISES\n\n- 输入文件、脚本、相关文件 各文件夹\n- 习题解答 solution.pdf\n- 注: 所有的输入文件不包含POTCAR\n\n## contents\n![image](https://user-images.githubusercontent.com/26620270/102570651-bff30380-4122-11eb-834e-3be47d54d2bd.png)\n\n\n## Stargazers over time\n\n[![Stargazers over time](https://starchart.cc/cndaqiang/DFT-EXERCISES.svg)](https://starchart.cc/cndaqiang/DFT-EXERCISES)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcndaqiang%2FDFT-EXERCISES","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fcndaqiang%2FDFT-EXERCISES","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcndaqiang%2FDFT-EXERCISES/lists"}