Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Physica Scripta

Basic Density-Functional Theory an Overview

Ulf von Barth

Published Jan 1, 2004• 134 citations
Publisher

Abstract

In these notes I have given a personally flavored exposé of static density-functional theory (DFT). I have started from standard many-body physics at a very elementary level and then gradually introduced the basic concepts of DFT. Successively more advanced topics are added and at the end I even discuss a few not yet published theories. The discussion represents many of the personal views of the author and there is no attempt at being comprehensive. I fully realize that I am often 'unfair' in treating the achievements of other researchers. Many topics of standard DFT are deliberately left out like, e.g., time-dependence, excitations, and magnetic or relativistic effects. These notes represent a compilation of a series of lectures given at at the EXC!TING Summer School DFT beyond the ground state at Riksgränsen, Sweden in June of 2003.

DOI
10.1238/physica.topical.109a00009

Related papers

Density Functional Theory

F. Aryasetiawan, Fredrik Nilsson

All downfolding procedures have to start from an approximate treatment of the full Hilbert space. For strongly correlated solids, density functional theory (DFT) within the Kohn–Sham scheme provides a suitable starting point. In this chapter, we describe density functional theory and discuss the different merits and problems of Kohn–Sham DFT. Since it is not the main topic of the book, we will focus on the conceptual ideas and formulation and on how DFT is used in practice as a starting point for many-body treatments. DFT is such a well developed theory that there exist a wealth of literature on the topic. There are a number of lucid reviews such as that by Jones and Gunnarsson [1] and more recent reviews by Jones [2] and Becke [3]; the last two contain a fascinating historical account of DFT. A collection of articles with contributions from pioneers in the field was given by Dreizler and da Providencia [4] and many others, which are too numerous to be listed here. A Nobel Lecture [5] is another source of inspiration.

•Aug 3, 2022•0 citations

Quantum Theory: Density, Condensation, and Bonding

Mihai V. Putz

Primer Density Functional Theory Basics of Density Functional Theory (DFT) Physical Realizations of DFT Popular Density Functionals of Energy Chemical Realization of DFT Primer Density Functional Bose-Einstein Condensation Theory Basics of the Bose-Einstein Condensation (BEC) PSI-Density Functional Theory of Bose-Einstein Condensation Modern Quantum Theories of Chemical Bonding Bondonic Picture of Chemical Bond Chemical Action Picture of Chemical Bond Fermionic-Bosonic Picture of Chemical Bond

•Jul 27, 2012•17 citations

Characterising and approximating exact density functionals for model electronic systems

Michael Entwistle

Accurate descriptions of the electronic properties of molecules, solids and other materials are crucial in the development of many modern technologies, and are therefore the subject of much scientific research. In tandem with experimental research, computational simulations play a huge role. Density functional theory (DFT) is the most popular method for performing ground-state electronic structure calculations due to its accuracy in many situations along with its computational efficiency. Its time-dependent extension (TDDFT) allows the modelling of the dynamics of systems of interacting electrons. (TD)DFT is an exact theory in principle, but requires approximations in practice, specifically to the many-body effects of electron exchange and correlation (xc), which are described by some unknown universal functional. Despite much success, it often proves inadequate in many scenarios of increasing interest. Therefore, we aim to contribute to the development of improved approximate density functionals. \n \nIn this thesis, we take the approach of studying small model systems for which we can compute the exact functionals. These systems are designed to exhibit the key features present in realistic quantum systems, such as atoms and molecules, which the exact universal (TD)DFT functional is capable of describing, but are often ill-described by the commonly used approximations. By analysing the nature of these exact functionals, we gain valuable insight into their fundamental properties, together with identifying where the current approximations are lacking, thereby allowing us to suggest how these approximations may be improved.

•Jul 1, 2020•0 citations

Current Density Functional Theory

H. Eschrig

The basic concern of density functional theory is the groundstate energy of an inhomogeneous interacting many-particle system as a function of the external potential acting on its density (and possibly as a function of the particle number, allowing for the consideration of ionization energies, affinities, and excitation gaps). This groundstate energy function is replaced by its Legendre transform as a function of the particle density, and the Legendre back transformation leads via insertion of an interaction-free reference system to an effective one-particle equation whose solution finds the ground-state energy and density to any given external potential. As was seen in Part I, this theory provides rather a reformulation than a solution of the many-body problem for the groundstate, because it does not explicitly provide the Legendre transform H [ n ] to E [ v, N ] (cf. (6.35, 6.31, and 6.36). The original many-body problem is now contained in H [ n ] which only can be guessed, although not without success. These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Teubner-Texte zur Physik•Jan 1, 1996•1 citation

A Verbose Note on Density Functional Theory

Chang Liu

This note is intended for expanding the details on the derivation and properties of density functional theory, in hope to make them more systematic, better motivated, and step-by-step for readers new to the domain. The note starts with basic concepts in quantum mechanics, then takes the step towards many-body systems using the tools of second quantization and Fock space, with some highlights on properties of the Coulomb system. Given these general technical preparations, the Hartree-Fock method is naturally unrolled, with expressions for various cases and quantities. Density functional theory is then presented, with a motivating reasoning of the Kohn-Sham formulation, and a connection and comparison of the expressions with the Hartree-Fock method. Lieb's celebrated 1983 paper on functional analysis on density functionals is also summarized.

arXiv:2412.20441•Dec 29, 2024•0 citations

Introduction to dissipation and decoherence in quantum systems

Florian Marquardt, Annett Püttmann

These lecture notes address an audience of physicists or mathematicians who have been exposed to a first course in quantum mechanics. We start with a brief discussion of the general "system-bath" paradigm of quantum dissipative systems, analyze in some detail the simplest example of "pure dephasing" of a two-level system, and review the basic concept of the density matrix. We then treat the general dissipative time-evolution, introducing completely positive maps, their relation to entanglement theory, and their Kraus decomposition. Restricting ourselves to Markovian evolution, we discuss the Lindblad form of master equations. The notes conclude with an overview of topics of current interest that go beyond Lindblad Markov master equations. (These notes were prepared for lectures delivered by F. Marquardt in October 2007 at the Langeoog workshop of the SFB/TR 12, "Symmetries and Universality in Mesoscopic Systems")

arXiv:0809.4403•Sep 25, 2008•12 citations
In these notes I have given a personally flavored exposé of static density-functional theory (DFT). I have started from standard many-body physics at a very elementary level and then gradually introduced the basic concepts of DFT. Successively more advanced topics are added and at the end I even discuss a few not yet published theories. The discussion represents many of the personal views of the author and there is no attempt at being comprehensive. I fully realize that I am often 'unfair' in treating the achievements of other researchers. Many topics of standard DFT are deliberately left out like, e.g., time-dependence, excitations, and magnetic or relativistic effects. These notes represent a compilation of a series of lectures given at at the EXC!TING Summer School DFT beyond the ground state at Riksgränsen, Sweden in June of 2003.
All downfolding procedures have to start from an approximate treatment of the full Hilbert space. For strongly correlated solids, density functional theory (DFT) within the Kohn–Sham scheme provides a suitable starting point. In this chapter, we describe density functional theory and discuss the different merits and problems of Kohn–Sham DFT. Since it is not the main topic of the book, we will focus on the conceptual ideas and formulation and on how DFT is used in practice as a starting point for many-body treatments. DFT is such a well developed theory that there exist a wealth of literature on the topic. There are a number of lucid reviews such as that by Jones and Gunnarsson [1] and more recent reviews by Jones [2] and Becke [3]; the last two contain a fascinating historical account of DFT. A collection of articles with contributions from pioneers in the field was given by Dreizler and da Providencia [4] and many others, which are too numerous to be listed here. A Nobel Lecture [5] is another source of inspiration.
Accurate descriptions of the electronic properties of molecules, solids and other materials are crucial in the development of many modern technologies, and are therefore the subject of much scientific research. In tandem with experimental research, computational simulations play a huge role. Density functional theory (DFT) is the most popular method for performing ground-state electronic structure calculations due to its accuracy in many situations along with its computational efficiency. Its time-dependent extension (TDDFT) allows the modelling of the dynamics of systems of interacting electrons. (TD)DFT is an exact theory in principle, but requires approximations in practice, specifically to the many-body effects of electron exchange and correlation (xc), which are described by some unknown universal functional. Despite much success, it often proves inadequate in many scenarios of increasing interest. Therefore, we aim to contribute to the development of improved approximate density functionals. \n \nIn this thesis, we take the approach of studying small model systems for which we can compute the exact functionals. These systems are designed to exhibit the key features present in realistic quantum systems, such as atoms and molecules, which the exact universal (TD)DFT functional is capable of describing, but are often ill-described by the commonly used approximations. By analysing the nature of these exact functionals, we gain valuable insight into their fundamental properties, together with identifying where the current approximations are lacking, thereby allowing us to suggest how these approximations may be improved.
The basic concern of density functional theory is the groundstate energy of an inhomogeneous interacting many-particle system as a function of the external potential acting on its density (and possibly as a function of the particle number, allowing for the consideration of ionization energies, affinities, and excitation gaps). This groundstate energy function is replaced by its Legendre transform as a function of the particle density, and the Legendre back transformation leads via insertion of an interaction-free reference system to an effective one-particle equation whose solution finds the ground-state energy and density to any given external potential. As was seen in Part I, this theory provides rather a reformulation than a solution of the many-body problem for the groundstate, because it does not explicitly provide the Legendre transform H [ n ] to E [ v, N ] (cf. (6.35, 6.31, and 6.36). The original many-body problem is now contained in H [ n ] which only can be guessed, although not without success. These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
This note is intended for expanding the details on the derivation and properties of density functional theory, in hope to make them more systematic, better motivated, and step-by-step for readers new to the domain. The note starts with basic concepts in quantum mechanics, then takes the step towards many-body systems using the tools of second quantization and Fock space, with some highlights on properties of the Coulomb system. Given these general technical preparations, the Hartree-Fock method is naturally unrolled, with expressions for various cases and quantities. Density functional theory is then presented, with a motivating reasoning of the Kohn-Sham formulation, and a connection and comparison of the expressions with the Hartree-Fock method. Lieb's celebrated 1983 paper on functional analysis on density functionals is also summarized.
These lecture notes address an audience of physicists or mathematicians who have been exposed to a first course in quantum mechanics. We start with a brief discussion of the general "system-bath" paradigm of quantum dissipative systems, analyze in some detail the simplest example of "pure dephasing" of a two-level system, and review the basic concept of the density matrix. We then treat the general dissipative time-evolution, introducing completely positive maps, their relation to entanglement theory, and their Kraus decomposition. Restricting ourselves to Markovian evolution, we discuss the Lindblad form of master equations. The notes conclude with an overview of topics of current interest that go beyond Lindblad Markov master equations. (These notes were prepared for lectures delivered by F. Marquardt in October 2007 at the Langeoog workshop of the SFB/TR 12, "Symmetries and Universality in Mesoscopic Systems")