Related papers: Density-Functional Perturbation Theory with Numeri…

In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…

The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…

The unitary transformation of path-integral differential measure is described. The main properties of perturbation theory in the phase space of action-angle, energy-time variables are investigated. The measure in cylindrical coordinates is…

Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. Lett. Vol. 92, 193002 (2004)]. In this article, we generalize…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can…

Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…

Inspiralling and coalescing binary black holes are promising sources of gravitational radiation. The orbital motion and gravitational-wave emission of such system can be modelled using a variety of approximation schemes and numerical…

Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…

We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…

We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory…

We develop convergent variational perturbation theory for quantum statistical density matrices. The theory is applicable to polynomial as well as nonpolynomial interactions. Illustrating the power of the theory, we calculate the…

We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…

We describe a new and consistent perturbation theory for solid-state quantum computation with many qubits. The errors in the implementation of simple quantum logic operations caused by non-resonant transitions are estimated. We verify our…

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…

Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…

This note describes five subjects of some interest for the density functional theory in nuclear physics. These are, respectively, i) the need for concave functionals, ii) the nature of the Kohn-Sham potential for the radial density theory,…

We consider conformal perturbation theory for $n$-point functions on the sphere in general 2D CFTs to first order in coupling constant. We regulate perturbation integrals using canonical hard disk excisions of size $\epsilon$ around the…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

The dynamics of the nuclear-spin quantum computer with large number (L=1000) of qubits is considered using a perturbation approach, based on approximate diagonalization of exponentially large sparse matrices. Small parameters are introduced…