Related papers: Real-Space Green's functions for Warm Dense Matter
There has been considerable interest in properties of condensed matter at finite temperature, including non-equilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
We derive equations of motion for higher order density response functions using the theory of thermodynamic Green's functions. We also derive expressions for the higher order generalized dielectric functions and polarization functions.…
An effective action approach to Kohn-Sham density functional theory is used to illustrate how the exact Green's function can be calculated in terms of the Kohn-Sham Green's function. An example based on Skyrme energy functionals shows that…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
Modeling high temperature (10's or 100's of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multi-site effects. These effects cause the breakdown or…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
It is shown that the conventional many-body techniques to calculate the Green's functions can be applied to the wide, compressible edge of a quantum Hall bar. The only ansatz we need is the existence of stable density modes that yields a…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
Relativistic mean field theory is formulated with the Green's function method in coordinate space to investigate the single-particle bound states and resonant states on the same footing. Taking the density of states for free particle as a…
The decay properties of the one-particle Green function in real space and imaginary time are systematically studied for solids. I present an analytic solution for the homogeneous electron gas at finite and at zero temperature as well as…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
For a three-electron system with finite-strength interactions confined to a one-dimensional harmonic trap, we solve the Schroedinger equation analytically to obtain the exact solutions, from which we construct explicitly the simultaneous…
The Green's function method has applications in several fields in Physics, from classical differential equations to quantum many-body problems. In the quantum context, Green's functions are correlation functions, from which it is possible…