Add to ORKGThe intrinsic Helmholtz free energy, commonly used as a basis for density functional theories, is here given explicitly as a cluster diagram expansion with density ¯eld points. Also given are explicit variational pro-cedures for determining the chemical potential for a given density, the pair potential for a given pair corre-lation function, and the pair correlation function for a given pair potential. The physical meaning of the density functional is established within the context of a new derivation of statistical mechanics based on entropy that supplies a variational principle for equi-librium by generalising the thermodynamic potential to non-equilibrium states. This shows that the con-ventional density functional determines not only th...
Density Functional Theory (DFT) is one of the most widely used methods for ``ab initio'' calculation...
A simple algorithm is presented to derive accurately the exchange-correlation potential in the densi...
A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for th...
Classical density functional theory has evolved into a major branch of statistical and condensed mat...
An overview of several recent developments in density functional theory for classical inhomogeneous ...
Density expansion theories are often used, within the density functional formalism, to approximate t...
The cornerstone of density functional theory of inhomogeneous classical fluids [1] is based on a var...
Variational principles in density and density matrix functional theories will be discussed for groun...
[[abstract]]The density functional theory is derived from a cluster expansion by truncating the high...
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC...
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneo...
The density functional theory (DFT) established itself as a well reputed way to compute the electron...
As shown by Jaynes, the canonical and grand canonical probability distributions of equilibrium stati...
A new theory is presented for calculating the Helmholtz free energy based on the potential energy di...
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry I...
Density Functional Theory (DFT) is one of the most widely used methods for ``ab initio'' calculation...
A simple algorithm is presented to derive accurately the exchange-correlation potential in the densi...
A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for th...
Classical density functional theory has evolved into a major branch of statistical and condensed mat...
An overview of several recent developments in density functional theory for classical inhomogeneous ...
Density expansion theories are often used, within the density functional formalism, to approximate t...
The cornerstone of density functional theory of inhomogeneous classical fluids [1] is based on a var...
Variational principles in density and density matrix functional theories will be discussed for groun...
[[abstract]]The density functional theory is derived from a cluster expansion by truncating the high...
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC...
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneo...
The density functional theory (DFT) established itself as a well reputed way to compute the electron...
As shown by Jaynes, the canonical and grand canonical probability distributions of equilibrium stati...
A new theory is presented for calculating the Helmholtz free energy based on the potential energy di...
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry I...
Density Functional Theory (DFT) is one of the most widely used methods for ``ab initio'' calculation...
A simple algorithm is presented to derive accurately the exchange-correlation potential in the densi...
A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for th...