Related papers: Transition state method and Wannier functions
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
We derive an energy density functional for non-relativistic spin one-half fermions in the limit of a divergent two-body scattering length. Using an epsilon expansion around d=4-epsilon spatial dimensions we compute the coefficient of the…
Wang and Landau proposed recently, a simple and flexible non-Boltzmann Monte Carlo method for estimating the density of states, from which the macroscopic properties of a closed system can be calculated. They demonstrated their algorithm by…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
Time dependent quantum systems are the subject of intense inquiry, in mathematics, science, and engineering, particularly at the atomic and molecular levels. In 1984, Runge and Gross introduced time dependent density functional theory…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
The Wang-Landau (WL) algorithm has been widely used for simulations in many areas of physics. Our analysis of the WL algorithm explains its properties and shows that the difference of the largest eigenvalue of the transition matrix in the…
Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…
An LDA exchange potential is proposed for excited states and to test this potential we apply it to the excited states of atomic system. The potential is an approximate functional derivative of an accurate exchange energy functional for…
Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density…
Phase space reflection operators lie at the core of the Wigner-Weyl representation of density operators and observables. The role of the corresponding classical reflections is known in the construction of semiclassical approximations to…
The ground-state properties of Fe, Co, and Ni are studied with the linear-augmented-plane-wave (LAPW) method and norm-conserving pseudopotentials. The calculated lattice constant, bulk modulus, and magnetic moment with both the…
Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…
We calculate the eigenvalues and their corresponding eigenfunctions of the Bohrs collective Hamiltonian with the help of the modified Poschl-Teller potential model within -unstable structure. Our numerical results for the ground state beta…
In this paper, a gradient flow model is proposed for conducting ground state calculations in Wigner formalism of many-body system in the framework of density functional theory. More specifically, an energy functional for the ground state in…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…
We present one inherent shortcoming of the LDA+U method in respect of its self-interaction correction of the LDA. By reexamining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived a new expression…
The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…