Related papers: About density functional theory interpretation

I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…

Usually, density functional models are considered approximations to density functional theory, However, there is no systematic connection between the two, and this can make us doubt about a linkage. This attitude can be further enforced by…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…

The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…

Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…

We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…

The density of states of Dirac fermions with a random mass on a two-dimensional lattice is considered. We give the explicit asymptotic form of the single-electron density of states as a function of both energy and (average) Dirac mass, in…

Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…

We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…

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…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

Energy densities of the quantum states that are superposition of two multi-electron-positron states are examined. It is shown that the energy densities can be negative only when two multi-particle states have the same number of electrons…

We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…

Nuclear mean-field models are briefly reviewed to illustrate its foundation and necessity of state dependence in effective interactions. This state dependence is successfully taken into account by the density dependence, leading to the…

In the previous papers (quant-ph/0204037), (quant-ph/0204134) on the basis of Dirac's equation we have considered the electromagnetic interpretation of the quantum theory of electron. Here we continue the electron structure study. Since the…

A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…

We analyze the equations of quantum electrodynamics and establish that the electron must be described by two bispinors that satisfy two mutually connected Dirac equations. The equations of the electronic and electromagnetic fields are…

By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…