{"title":"三维过渡金属化合物中高值超导转变温度Tc的形成因素VI.从头算簇X_\\ α -离散变分法(X_\\ α - dvm)的特殊性:总能量计算的修正表达式","authors":"E. Yuryeva, A. Yuryev","doi":"10.12988/ASTP.2013.3997","DOIUrl":null,"url":null,"abstract":"Differences in the methods of calculating of one-electron energy in the Hartree-Fock method and methods of density functional theory are shown. We present the revised expression to calculate of total energy and the binding energy in density functional theory.","PeriodicalId":127314,"journal":{"name":"Advanced Studies in Theoretical Physics","volume":"179 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The forming factors of high values of superconducting transition temperature Tc in 3d-transition metal compounds VI. Particularities of ab initio cluster X_\\\\alpha-discrete variation method (X_\\\\alpha-DVM): revised expression for total energy calculation\",\"authors\":\"E. Yuryeva, A. Yuryev\",\"doi\":\"10.12988/ASTP.2013.3997\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Differences in the methods of calculating of one-electron energy in the Hartree-Fock method and methods of density functional theory are shown. We present the revised expression to calculate of total energy and the binding energy in density functional theory.\",\"PeriodicalId\":127314,\"journal\":{\"name\":\"Advanced Studies in Theoretical Physics\",\"volume\":\"179 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1900-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advanced Studies in Theoretical Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.12988/ASTP.2013.3997\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advanced Studies in Theoretical Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.12988/ASTP.2013.3997","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The forming factors of high values of superconducting transition temperature Tc in 3d-transition metal compounds VI. Particularities of ab initio cluster X_\alpha-discrete variation method (X_\alpha-DVM): revised expression for total energy calculation
Differences in the methods of calculating of one-electron energy in the Hartree-Fock method and methods of density functional theory are shown. We present the revised expression to calculate of total energy and the binding energy in density functional theory.