.png){kind=icon}
.png){kind=icon}
Return
Variationally fitting the total electron-electron interaction
.png){kind=icon}
OA
AI
DOI：10.1103/PhysRevB.93.195162.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a potential. Density fitting generally does not preserve this connection. Herein we describe the construction of a robust EE that is variationally connected to fitted potentials in all electronic structure methods. For DFT, this results in fitting equations that are satisfied at an energy saddle point in multidimensional fitting space.
Keywords:
CORRELATION ENERGIES
DENSITY
EXCHANGE
APPROXIMATIONS
FUNCTIONALS
EFFICIENT
INTEGRALS
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
3.7
Papers:
15.4W
Citations:
41.0W
