[[abstract]]The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron-electron interaction energy as well as the kinetic energy. The theory admits excited states, and has no self-interaction energy[[fileno]]2060136010001[[department]]工程與系統科學
The local-density approximation of density functional theory (DFT) is remarkably accurate, for insta...
One of the central problems of solid state physics and quantum chemistry is to find an accurate and ...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
(Semi-)local density functional approximations (DFAs) are the workhorse electronic structure meth...
Chapter in the book "Density Functional Theory" edited by Eric Cancès and Gero Friesecke.Internation...
[[abstract]]The self-consistent derivation of density-functional theory by cluster expansion gives e...
The electron density distribution »…r † generated by a DFT calculation was systematically studied by...
Density functional theory (DFT) has grown to become by far the most widely applied method in the mod...
Density functional theory (DFT) provides convenient electronic structure methods for the study of mo...
Density-functional theory is a powerful method to calculate total energies of large systems of inter...
The electron correlation e ects covered by density functional theory (DFT) can be assessed qualitat...
Abstract In the beginning of quantum mechanical Density-Functional Theory (DFT), there was the Thoma...
Perhaps the most important approximations to the electronic structure problem in quantum chemistry a...
11 pages, 4 figures (New horizons in density functional theory Faraday Discussion)International audi...
Accurate descriptions of the electronic properties of molecules, solids and other materials are cruc...
The local-density approximation of density functional theory (DFT) is remarkably accurate, for insta...
One of the central problems of solid state physics and quantum chemistry is to find an accurate and ...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
(Semi-)local density functional approximations (DFAs) are the workhorse electronic structure meth...
Chapter in the book "Density Functional Theory" edited by Eric Cancès and Gero Friesecke.Internation...
[[abstract]]The self-consistent derivation of density-functional theory by cluster expansion gives e...
The electron density distribution »…r † generated by a DFT calculation was systematically studied by...
Density functional theory (DFT) has grown to become by far the most widely applied method in the mod...
Density functional theory (DFT) provides convenient electronic structure methods for the study of mo...
Density-functional theory is a powerful method to calculate total energies of large systems of inter...
The electron correlation e ects covered by density functional theory (DFT) can be assessed qualitat...
Abstract In the beginning of quantum mechanical Density-Functional Theory (DFT), there was the Thoma...
Perhaps the most important approximations to the electronic structure problem in quantum chemistry a...
11 pages, 4 figures (New horizons in density functional theory Faraday Discussion)International audi...
Accurate descriptions of the electronic properties of molecules, solids and other materials are cruc...
The local-density approximation of density functional theory (DFT) is remarkably accurate, for insta...
One of the central problems of solid state physics and quantum chemistry is to find an accurate and ...
International audienceThe accuracy of electronic structure calculations performed in the framework o...