{"title":"关于一维均质材料的密度泛函理论模型","authors":"Bouchra Bensiali, Salma Lahbabi, Abdallah Maichine, Othmane Mirinioui","doi":"10.1063/5.0194944","DOIUrl":null,"url":null,"abstract":"This paper studies Density Functional Theory (DFT) models for homogeneous 1D materials in the 3D space. It follows the previous work [Gontier et al., Commun. Math. Phys. 388, 1475–1505 (2021)] about DFT models for homogeneous 2D materials in 3D. We show how to reduce the problem from a 3D energy functional to a 2D energy functional. The kinetic energy is treated as in the 2D material case by diagonalizing admissible states, and writing the kinetic energy as the infimum of a modified kinetic energy functional on reduced states. Besides, we treat here the Hartree interaction term in 2D, and show how to properly define the mean-field potential, through Riesz potential. We then show the well-posedness of the reduced model and present some numerical illustrations.","PeriodicalId":16174,"journal":{"name":"Journal of Mathematical Physics","volume":"3 1","pages":""},"PeriodicalIF":1.2000,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"On density functional theory models for one-dimensional homogeneous materials\",\"authors\":\"Bouchra Bensiali, Salma Lahbabi, Abdallah Maichine, Othmane Mirinioui\",\"doi\":\"10.1063/5.0194944\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This paper studies Density Functional Theory (DFT) models for homogeneous 1D materials in the 3D space. It follows the previous work [Gontier et al., Commun. Math. Phys. 388, 1475–1505 (2021)] about DFT models for homogeneous 2D materials in 3D. We show how to reduce the problem from a 3D energy functional to a 2D energy functional. The kinetic energy is treated as in the 2D material case by diagonalizing admissible states, and writing the kinetic energy as the infimum of a modified kinetic energy functional on reduced states. Besides, we treat here the Hartree interaction term in 2D, and show how to properly define the mean-field potential, through Riesz potential. We then show the well-posedness of the reduced model and present some numerical illustrations.\",\"PeriodicalId\":16174,\"journal\":{\"name\":\"Journal of Mathematical Physics\",\"volume\":\"3 1\",\"pages\":\"\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2024-08-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Mathematical Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0194944\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, MATHEMATICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mathematical Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1063/5.0194944","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MATHEMATICAL","Score":null,"Total":0}
On density functional theory models for one-dimensional homogeneous materials
This paper studies Density Functional Theory (DFT) models for homogeneous 1D materials in the 3D space. It follows the previous work [Gontier et al., Commun. Math. Phys. 388, 1475–1505 (2021)] about DFT models for homogeneous 2D materials in 3D. We show how to reduce the problem from a 3D energy functional to a 2D energy functional. The kinetic energy is treated as in the 2D material case by diagonalizing admissible states, and writing the kinetic energy as the infimum of a modified kinetic energy functional on reduced states. Besides, we treat here the Hartree interaction term in 2D, and show how to properly define the mean-field potential, through Riesz potential. We then show the well-posedness of the reduced model and present some numerical illustrations.
期刊介绍:
Since 1960, the Journal of Mathematical Physics (JMP) has published some of the best papers from outstanding mathematicians and physicists. JMP was the first journal in the field of mathematical physics and publishes research that connects the application of mathematics to problems in physics, as well as illustrates the development of mathematical methods for such applications and for the formulation of physical theories.
The Journal of Mathematical Physics (JMP) features content in all areas of mathematical physics. Specifically, the articles focus on areas of research that illustrate the application of mathematics to problems in physics, the development of mathematical methods for such applications, and for the formulation of physical theories. The mathematics featured in the articles are written so that theoretical physicists can understand them. JMP also publishes review articles on mathematical subjects relevant to physics as well as special issues that combine manuscripts on a topic of current interest to the mathematical physics community.
JMP welcomes original research of the highest quality in all active areas of mathematical physics, including the following:
Partial Differential Equations
Representation Theory and Algebraic Methods
Many Body and Condensed Matter Physics
Quantum Mechanics - General and Nonrelativistic
Quantum Information and Computation
Relativistic Quantum Mechanics, Quantum Field Theory, Quantum Gravity, and String Theory
General Relativity and Gravitation
Dynamical Systems
Classical Mechanics and Classical Fields
Fluids
Statistical Physics
Methods of Mathematical Physics.