Add to ORKGMy Ph. D. work is about theoretical basis and applications of density functional theory (DFT). DFT has demonstrated a good balance between computing costand accuracy, so it has become one of the most popular daily-used quantum chemistry methods. The first part of my work is about the asymptotic behavior of finite-system wave-functions. The exponential decaying asymptotic behavior is confirmed andthe structure of the prefactors is further explored. By comparing the asymptotic behavior of the Dyson orbitals and the Kohn-Sham orbitals, we have also provided a physical interpretation of the Kohn-Sham orbital energies. Then we want to rebut the theory of "unconventional density variation" proposed more than 20 years ago. Supported by theoretical...
La théorie de la fonctionnelle de la densité est la méthode la plus efficace pour modéliser la matiè...
Density functional theory (DFT) is the most widely used quantum chemistry method. This dissertation ...
Density Functional Theory (DFT) is a powerful and commonly employed quantum mechanical tool for inve...
In little more than 20 years, the number of applications of the density functional (DF) formalism in...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an...
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry I...
Advances in computer technology have resulted in the widespread availability of programs capable of ...
The density functional theory (DFT) established itself as a well reputed way to compute the electron...
Density functional methods form the basis of a diversified and very active area of present days comp...
During the last decade, Density Functional Theory (DFT) based approaches have advanced to the most p...
During the last decade, Density Functional Theory (DFT) based approaches have advanced to the most p...
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chem...
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, 2018.Cataloged from ...
In little more than 20 years, the number of applications of the density functional (DF) formalism in...
La théorie de la fonctionnelle de la densité est la méthode la plus efficace pour modéliser la matiè...
Density functional theory (DFT) is the most widely used quantum chemistry method. This dissertation ...
Density Functional Theory (DFT) is a powerful and commonly employed quantum mechanical tool for inve...
In little more than 20 years, the number of applications of the density functional (DF) formalism in...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an...
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry I...
Advances in computer technology have resulted in the widespread availability of programs capable of ...
The density functional theory (DFT) established itself as a well reputed way to compute the electron...
Density functional methods form the basis of a diversified and very active area of present days comp...
During the last decade, Density Functional Theory (DFT) based approaches have advanced to the most p...
During the last decade, Density Functional Theory (DFT) based approaches have advanced to the most p...
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chem...
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, 2018.Cataloged from ...
In little more than 20 years, the number of applications of the density functional (DF) formalism in...
La théorie de la fonctionnelle de la densité est la méthode la plus efficace pour modéliser la matiè...
Density functional theory (DFT) is the most widely used quantum chemistry method. This dissertation ...
Density Functional Theory (DFT) is a powerful and commonly employed quantum mechanical tool for inve...