相关论文: Density Functional Theory of Polar Insulators

A density-functional formalism for superconductivity {\em and} magnetism is presented. The resulting relations unify previously derived Kohn-Sham equations for superconductors and for non-collinear magnetism. The formalism, which…

This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…

We numerically study imbalanced two component Fermi gases with attractive interactions in highly elongated harmonic traps. An accurate parametrization formula for the ground state energy is presented for a spin-polarized attractive…

Two-dimensional polar liquid crystals have been discovered recently in monolayers of anisotropic molecules. Here, we provide a systematic theoretical description of liquid-crystalline phases for polar particles in two spatial dimensions.…

In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such…

The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…

We review an ensemble density functional approach to spin-polarized inhomogeneous quantum Hall systems. Recent work on generalizations to include spin degrees of freedom is summarized at the end of the manuscript.

Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…

We show that using complex, spin-restricted orbitals (cR) in Kohn-Sham density functional theory (KS-DFT) allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS)…

We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to…

Based on the conventional energy band theory, an approach is presented to describe the electronic structure of crystalline insulators in the presence of a finite homogeneous electric field. The expression of polarization is derived which…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…

In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…

Spontaneous polarization is essential for ferroelectric functionality in non-centrosymmetric crystals. High-integration-density ferroelectric devices require the stabilization of ferroelectric polarization in small volumes. Here,…

Polar crystal surfaces play an important role in the functionality of many materials, and have been studied extensively over many decades. In this article, a theoretical framework is presented that extends existing theories by placing the…

Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…

We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…

There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…

The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…