相关论文: The structure of the density-potential mapping. Pa…

We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

Density-functional theory requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role. A peculiar…

One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…

A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…

The locality hypothesis in density-functional theory (DFT) states that the functional derivative of the Hohenberg-Kohn universal functional can be expressed as a local multiplicative potential function, and this is the basis of DFT and of…

We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…

It is shown that the Hohenberg-Kohn lemma and theorem are direct consequences of the statement that the ground state energy (or free energy) of a system of interacting particles in an external field is a unique functional of the potential…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…

High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…

We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…

A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…

At the basis of much of computational chemistry is density functional theory, as initiated by the Hohenberg-Kohn theorem. The theorem states that, when nuclei are fixed, nuclear potentials are determined by $1$-electron densities. We recast…