Related papers: Density-functionals not based on the electron gas:…
Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…
The Dynamical Cluster Approximation (DCA) is used to study non-local corrections to the dynamical mean field phase diagram of the two-dimensional Hubbard model. Regions of antiferromagnetic, d-wave superconducting, pseudo-gapped non-Fermi…
In the last decade, computational studies of liquid water have mostly concentrated on ground state properties. However recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and…
The ground state and structure of a one-dimensional Bose gas with dipolar repulsions is investigated at zero temperature by a combined Reptation Quantum Monte Carlo (RQMC) and bosonization approach. A non trivial Luttinger-liquid behavior…
A continuous unitary transformation is introduced which realizes Landau's mapping of the elementary excitations (quasi-particles) of an interacting Fermi liquid system to those of the system without interaction. The conservation of the…
Due to the strongly nonlocal nature of $f_{xc}({\bf r},{\bf r}',\omega)$ the {\em scalar} exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT), the formula for Q the friction coefficient of an…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
A new approach describing Luttinger Liquid with point-like impurity as field theory for the phase of scattering is developed. It based on a matching of the electron wave functions at impurity position point. As a result of the approach, an…
We show that the Luttinger-Ward functional can be formulated as an operator insertion in the path integral and hence can be thought of as a generalized symmetry. The key result is that the associated charge, always quantized, defines the…
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…
The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…
A new method is proposed for constructing energy density functionals, which include a nonlocal dependence on the density gradients. This method is used to construct functionals for kinetic energy, which is a nonlocal generalization of the…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
A new approach to $L_2$-consistent estimation of a general density functional using $k$-nearest neighbor distances is proposed, where the functional under consideration is in the form of the expectation of some function $f$ of the densities…
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…