Related papers: A Time-Dependent Random State Approach for Large-s…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
System of Dirac fermions with random-varying mass is studied in detail. We reformulate the system by transfer-matrix formalism. Eigenvalues and wave functions are obtained numerically for various configurations of random telegraphic mass…
The density of states of a particle in a 2D area is independent both of the energy and form of the area only at the region of large values of energy. If energy is small, the density of states in the rectangular potential well essentially…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
In this work we focus on a recently introduced method [1] to construct the external potential $v$ that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. We show how this…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
Resonance states of a two-electron quantum dot are studied using a variational expansion with both real basis-set functions and complex scaling methods. We present numerical evidence about the critical behavior of the density of states in…
The knowledge of a series expansion of the equation of state provides a deep insight into the physical nature of a quantum system. Starting from a generic ``perturbative'' equation of state of a homogeneous ultracold gas we make predictions…
We carry out the direct minimization of the energy functional proposed by Mauri, Galli and Car to derive the correct self-consistent ground state with fractional occupation numbers for a system degenerating at the Fermi level. As a…
The electronic structure calculations based upon energy density functionals are highly successful and widely used both in solid state physics and quantum chemistry. Moreover, the Hohenberg-Kohn theorems and the Kohn-Sham method provide them…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
Linear response calculations based on the time-dependent density-functional theory are presented. Especially, we report results of the finite amplitude method which we have recently proposed as an alternative and feasible approach to the…
A simple, physically motivated, scaling hypothesis, which becomes exact in important limits, yields estimates for the ground-state energy of large, composed, systems in terms of the ground-state energy of its building blocks. The concept is…
A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the…
We present a novel method for the calculation of the energy density of states D(E) for systems described by classical statistical mechanics. The method builds on an extension of a recently proposed strategy that allows the free energy…
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is…