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DOI | 10.1126/science.aah5975 |
Density functional theory is straying from the path toward the exact functional | |
Medvedev, Michael G.1,2,3,6; Bushmarinov, Ivan S.1,6; Sun, Jianwei4; Perdew, John P.4,5,6; Lyssenko, Konstantin A.1,6 | |
2017-01-06 | |
发表期刊 | SCIENCE |
ISSN | 0036-8075 |
EISSN | 1095-9203 |
出版年 | 2017 |
卷号 | 355期号:6320页码:49-+ |
文章类型 | Article |
语种 | 英语 |
国家 | Russia; USA |
英文摘要 | The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution. This connection is made via the exact functional for the energy, which minimizes at the exact density. For years, DFT development focused on energies, implicitly assuming that functionals producing better energies become better approximations of the exact functional. We examined the other side of the coin: the energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals. We found that these densities became closer to the exact ones, reflecting theoretical advances, until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting. |
领域 | 地球科学 ; 气候变化 ; 资源环境 |
收录类别 | SCI-E |
WOS记录号 | WOS:000391739900039 |
WOS关键词 | EXCHANGE-CORRELATION FUNCTIONALS ; THERMOCHEMISTRY ; PARAMETRIZATION ; APPROXIMATIONS |
WOS类目 | Multidisciplinary Sciences |
WOS研究方向 | Science & Technology - Other Topics |
URL | 查看原文 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/195158 |
专题 | 地球科学 资源环境科学 气候变化 |
作者单位 | 1.RAS, AN Nesmeyanov Inst Organoelement Cpds, Xray Struct Lab, Moscow 119991, Russia; 2.RAS, ND Zelinsky Inst Organ Chem, Moscow 119991, Russia; 3.RAS, Higher Chem Coll, Moscow 125047, Russia; 4.Temple Univ, Dept Phys, Philadelphia, PA 19122 USA; 5.Temple Univ, Dept Chem, Philadelphia, PA 19122 USA; 6.Univ Texas, El Paso, TX 79968 USA |
推荐引用方式 GB/T 7714 | Medvedev, Michael G.,Bushmarinov, Ivan S.,Sun, Jianwei,et al. Density functional theory is straying from the path toward the exact functional[J]. SCIENCE,2017,355(6320):49-+. |
APA | Medvedev, Michael G.,Bushmarinov, Ivan S.,Sun, Jianwei,Perdew, John P.,&Lyssenko, Konstantin A..(2017).Density functional theory is straying from the path toward the exact functional.SCIENCE,355(6320),49-+. |
MLA | Medvedev, Michael G.,et al."Density functional theory is straying from the path toward the exact functional".SCIENCE 355.6320(2017):49-+. |
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