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Density Functional Theory

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Electron Density Functional Theory
Author: Roi Baer  Language:
The ABC of DFT
Author: Kieron Burke and friends  Language:
A very good book about DFT. It should be particularly useful for users, who wish to understand the fundamental theory in a little more depth, in order to make intelligent decisions about which calcula . . . . .
Lectures on the Density Functional Theory
Author: Andrei Postnikov  Language:
Contents:Thomas-Fermi method; Hartree-Fock formalism; Total energy as functional of electron density; Practical implementation of DFT and HF calculation schemes; Response properties in ab initio schem . . . . .
Lectures on the Density Functional Theory
Author: Andrei Postnikov  Language:
Contents: Thomas-Fermi method; Hartree-Fock formalism; Total energy as functional of electron density; Practical implementation of DFT and HF calculation schemes; Response properties in ab initio sche . . . . .
Density functional approach to the many-body problem
Author: Robert van Leeuwen  Language:
We give an overview of the fundamental concepts of density functional theory. We give a careful discussion of the several density functionals and their di®erentiability properties. We show that for . . . . .
Real-Space Mesh Techniques in Density Functional Theory
Author: Thomas L. Beck  Language:
This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of . . . . .
An Introduction to Microscopic Theories for Inhomogeneous Liquids: Getting Started with Density Functional Theory
Author: Adam P. Hughes, Uwe Thiele, Andrew J. Archer  Language:
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density . . . . .
Eft for DFT
Author: R.J. Furnstahl  Language:
These lectures give an overview of the ongoing application of effective field theory (EFT) and renormalization group (RG) concepts and methods to density functional theory (DFT), with special emphasis . . . . .
Phonons and related properties of extended systems from DFT
Author: S. Baroni, S. de Gironcoli, A. Dal Corso,  Language:
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several sp . . . . .
Shell-correction and orbital-free density-functional methods for finite systems
Author: Constantine Yannouleas, Uzi Landman  Language:
Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains a . . . . .
Density Functionals for non relativistic Coulomb Systems
Author: J. Perdew and S. Kurth  Language:
Contents: introduction; wavefunction theory; definitions of density functionals; formal properties of functionals; uniform electron gas; local and semi-local approximations.
Wavelets for Density-Functional Theory and Post-Density-Functional-Theory Calculations
Author: Bhaarathi Natarajan, Mark E. Casida, Luigi Genovese, Th  Language:
We give a fairly comprehensive review of wavelets and of their application to density-functional theory (DFT) and to our recent application of a wavelet-based version of linear-response time-dependent . . . . .
Hubbard-corrected DFT energy functionals: the LDA U description of correlated systems
Author: Burak Himmetoglu, Andrea Floris, S. de Gironcoli, M. Cococcioni  Language:
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA U method and to clarify the conditions under which it can be expected to be most predictive. The pape . . . . .
A chemist's guide to density functional theory
Author: W. Koch and M.C. Holthausen  Language:
A chemist's guide to density functional theory.
Density Functional Theory
Author: Paolo Giannozzi  Language:
Contents: Density Functional Theory; Practical DFT calculations; Finding the electronic ground state; Moving atoms - complex materials; DFT and Molecular Dynamics; Electronic screening: basics.
Introduction to density-functional theory
Author: Julien Toulouse  Language:
Contents: Basic density-functional theory; More advanced density-functional theory; Approximate exchange-correlation functionals.
Density functional theories and self-energy approaches
Author: R. W. Godby and P. García-González  Language:
In this chapter, after a brief introduction to MBPT and Hedin’s GW approximation, we will summarise some peculiar aspects of the Kohn–Sham XC energy functional, showing that some of them can be i . . . . .
Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals.
Author: R. O. Jones  Language:
Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals.
The Projector Augmented-wave Method
Author: Carsten Rostgaard  Language:
The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave (PAW) method, as well as most of the details required to make the method work in pr . . . . .
Density-functional tight-binding for beginners
Author: Pekka Koskinen, Ville Mäkinen  Language:
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and . . . . .
Notes on the ab initio theory of molecules and solids: Density functional theory (DFT)
Author: Tomás A. Arias  Language:
Contents: Contents; Introduction; The importance of the total energy; The total energy within density; functional theory; Kohn-Sham equations.
Density Functional Theory -- an introduction
Author: Nathan Argaman, Guy Makov  Language:
An alternative introduction to DFT is presented here, drawing on ideas which are well-known from thermodynamics, especially the idea of switching between different independent variables.
A bird's-eye view of density-functional theory
Author: Klaus Capelle  Language:
This paper is an attempt to introduce density-functional theory (DFT) in a language accessible for students entering the field or researchers from other fields. It is not meant to be a scholarly revie . . . . .

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