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

arXiv:cond-mat/9411090

Time dependent density functional theory in quantum liquids

S. Stringari

Published Nov 22, 1994• 0 citations
arXivHTMLPDF

Abstract

The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for the determination of energy and density profiles of inhomogeneous systems, the applicability of TDDFT to the investigation of dynamic phenomena (for example propagation of collective phenomena) is less obvious especially in the microscopic regime of large wave vectors. The purpose of this paper is to discuss some relevant questions concerning the structure, the ingredients and the applicability of TDDFT. Some emphasis will be also given to establish important connections between TDDFT and microscopic theories such as the Feynman theory for the elementary excitations of Bose superfluids.

DOI
10.48550/arxiv.cond-mat/9411090

Related papers

Density functional approaches to collective phenomena in nuclei: Time-dependent density functional theory for perturbative and non-perturbative nuclear dynamics

Takashi Nakatsukasa

We present the basic concepts and our recent developments in density functional approaches with Skyrme functionals for describing nuclear dynamics at low energy.Time-dependent density functional theory (TDDFT) is utilized for the exact linear response with an external perturbation.For a description of collective dynamics beyond the perturbative regime, we present a theory of a decoupled collective submanifold to describe a slow motion based on TDDFT.Selected applications are shown to demonstrate the quality of their performance and feasibility.The advantages and disadvantages of the numerical aspects are also discussed.. . . . . .

arXiv:1210.0378•Progress of Theoretical and Experimental Physics•Jan 1, 2012•47 citations

Nuclear Reactions and Superfluid Time Dependent Density Functional Theory

Piotr Magierski

The extension of Time Dependent Density Functional Theory (TDDFT) to superfluid systems is discussed in the context of nuclear reactions and large amplitude collective motion.

arXiv:1606.02225•Frontiers in nuclear and particle physics•Jun 27, 2019•11 citations

Time-Dependent Density Functional Theory for Open Quantum Systems and Quantum Computation

David G. Tempel

First-principles electronic structure theory explains properties of atoms, molecules and solids from underlying physical principles without input from empirical parameters. Time-dependent density functional theory (TDDFT) has emerged as arguably the most widely used first-principles method for describing the time-dependent quantum mechanics of many-electron systems. In this thesis, we will show how the fundamental principles of TDDFT can be extended and applied in two novel directions: The theory of open quantum systems (OQS) and quantum computation (QC). In the first part of this thesis, we prove theorems that establish the foundations of TDDFT for open quantum systems (OQS-TDDFT). OQS-TDDFT allows for a first principles description of non-equilibrium systems, in which the electronic degrees of freedom undergo relaxation and decoherence due to coupling with a thermal environment, such as a vibrational or photon bath. We then discuss properties of functionals in OQS-TDDFT and investigate how these differ from functionals in conventional TDDFT using an exactly solvable model system. Next, we formulate OQS-TDDFT in the linear-response regime, which gives access to environmentally broadened excitation spectra. Lastly, we present a hybrid approach in which TDDFT can be used to construct master equations from first-principles for describing energy transfer in condensed phase systems. In the second part of this thesis, we prove that the theorems of TDDFT can be extended to a class of qubit Hamiltonians that are universal for quantum computation. TDDFT applied to universal Hamiltonians implies that single-qubit expectation values can be used as the basic variables in quantum computation and information theory, rather than wavefunctions. This offers the possibility of simplifying computations by using the principles of TDDFT similar to how it is applied in electronic structure theory. Lastly, we discuss a related result; the computational complexity of TDDFT.

•Aug 10, 2012•2 citations

Time-dependent density-functional theory for extended systems

Silvana Botti, Arno Schindlmayr, Rodolfo Del Sole +1 more

For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrödinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schrödinger equations—the Kohn–Sham equations. The complication of the problem is hidden in the—unknown—time-dependent exchange and correlation potential that appears in the Kohn–Sham equations and for which it is essential to find good approximations. Many approximations have been suggested and tested for finite systems, where even the very simple adiabatic local-density approximation (ALDA) has often proved to be successful. In the case of solids, ALDA fails to reproduce optical absorption spectra, which are instead well described by solving the Bethe–Salpeter equation of many-body perturbation theory (MBPT). On the other hand, ALDA can lead to excellent results for loss functions (at vanishing and finite momentum transfer). In view of this and thanks to recent successful developments of improved linear-response kernels derived from MBPT, TDDFT is today considered a promising alternative to MBPT for the calculation of electronic spectra, even for solids. After reviewing the fundamentals of TDDFT within linear response, we discuss different approaches and a variety of applications to extended systems.

Reports on Progress in Physics•Feb 13, 2007•237 citations

Ensemble Time-Dependent Density Functional Theory

Kimberly J. Daas, Steven Crisostomo, Kieron Burke

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT (ETDDFT), a practical theory that combines the two, generalizing both; we ensemble generalize the Gross-Kohn equation and the exchange-correlation kernel of TDDFT, and generalize EDFT to time-dependent problems. We relate coordinate scaling to the adiabatic connection. The new theory provides multiple avenues for constructing and using approximations. We illustrate these on the two-site Hubbard model. We connect our results to the more general case of nonperturbative time dependence.

arXiv:2507.19464•Physical Review Letters•May 12, 2026•3 citations

Time-dependent density functional theory on a lattice

Mehdi Farzanehpour, I. V. Tokatly

Time-dependent density functional theory (TDDFT) for quantum many-body systems on a lattice is formulated rigorously. We prove the uniqueness of the density-to-potential mapping and demonstrate that a given density is $v$ representable if the initial many-body state and the density satisfy certain well-defined conditions. In particular, we show that for a system evolving from its ground state any density with a continuous second time derivative is locally in time $v$ representable and therefore the lattice TDDFT is guaranteed to exist. The TDDFT existence and uniqueness theorem is valid for any connected lattice, independently of its size, geometry, and/or spatial dimensionality. General statements of the existence theorem are illustrated on a pedagogical exactly solvable example, which displays all the details and subtleties of the proof in a transparent form. In conclusion we briefly discuss remaining open problems and directions for future research.

arXiv:1206.6267•Physical Review B•Sep 21, 2012•49 citations
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for the determination of energy and density profiles of inhomogeneous systems, the applicability of TDDFT to the investigation of dynamic phenomena (for example propagation of collective phenomena) is less obvious especially in the microscopic regime of large wave vectors. The purpose of this paper is to discuss some relevant questions concerning the structure, the ingredients and the applicability of TDDFT. Some emphasis will be also given to establish important connections between TDDFT and microscopic theories such as the Feynman theory for the elementary excitations of Bose superfluids.
We present the basic concepts and our recent developments in density functional approaches with Skyrme functionals for describing nuclear dynamics at low energy.Time-dependent density functional theory (TDDFT) is utilized for the exact linear response with an external perturbation.For a description of collective dynamics beyond the perturbative regime, we present a theory of a decoupled collective submanifold to describe a slow motion based on TDDFT.Selected applications are shown to demonstrate the quality of their performance and feasibility.The advantages and disadvantages of the numerical aspects are also discussed.. . . . . .
First-principles electronic structure theory explains properties of atoms, molecules and solids from underlying physical principles without input from empirical parameters. Time-dependent density functional theory (TDDFT) has emerged as arguably the most widely used first-principles method for describing the time-dependent quantum mechanics of many-electron systems. In this thesis, we will show how the fundamental principles of TDDFT can be extended and applied in two novel directions: The theory of open quantum systems (OQS) and quantum computation (QC). In the first part of this thesis, we prove theorems that establish the foundations of TDDFT for open quantum systems (OQS-TDDFT). OQS-TDDFT allows for a first principles description of non-equilibrium systems, in which the electronic degrees of freedom undergo relaxation and decoherence due to coupling with a thermal environment, such as a vibrational or photon bath. We then discuss properties of functionals in OQS-TDDFT and investigate how these differ from functionals in conventional TDDFT using an exactly solvable model system. Next, we formulate OQS-TDDFT in the linear-response regime, which gives access to environmentally broadened excitation spectra. Lastly, we present a hybrid approach in which TDDFT can be used to construct master equations from first-principles for describing energy transfer in condensed phase systems. In the second part of this thesis, we prove that the theorems of TDDFT can be extended to a class of qubit Hamiltonians that are universal for quantum computation. TDDFT applied to universal Hamiltonians implies that single-qubit expectation values can be used as the basic variables in quantum computation and information theory, rather than wavefunctions. This offers the possibility of simplifying computations by using the principles of TDDFT similar to how it is applied in electronic structure theory. Lastly, we discuss a related result; the computational complexity of TDDFT.
For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrödinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schrödinger equations—the Kohn–Sham equations. The complication of the problem is hidden in the—unknown—time-dependent exchange and correlation potential that appears in the Kohn–Sham equations and for which it is essential to find good approximations. Many approximations have been suggested and tested for finite systems, where even the very simple adiabatic local-density approximation (ALDA) has often proved to be successful. In the case of solids, ALDA fails to reproduce optical absorption spectra, which are instead well described by solving the Bethe–Salpeter equation of many-body perturbation theory (MBPT). On the other hand, ALDA can lead to excellent results for loss functions (at vanishing and finite momentum transfer). In view of this and thanks to recent successful developments of improved linear-response kernels derived from MBPT, TDDFT is today considered a promising alternative to MBPT for the calculation of electronic spectra, even for solids. After reviewing the fundamentals of TDDFT within linear response, we discuss different approaches and a variety of applications to extended systems.
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT (ETDDFT), a practical theory that combines the two, generalizing both; we ensemble generalize the Gross-Kohn equation and the exchange-correlation kernel of TDDFT, and generalize EDFT to time-dependent problems. We relate coordinate scaling to the adiabatic connection. The new theory provides multiple avenues for constructing and using approximations. We illustrate these on the two-site Hubbard model. We connect our results to the more general case of nonperturbative time dependence.
Time-dependent density functional theory (TDDFT) for quantum many-body systems on a lattice is formulated rigorously. We prove the uniqueness of the density-to-potential mapping and demonstrate that a given density is vvv representable if the initial many-body state and the density satisfy certain well-defined conditions. In particular, we show that for a system evolving from its ground state any density with a continuous second time derivative is locally in time vvv representable and therefore the lattice TDDFT is guaranteed to exist. The TDDFT existence and uniqueness theorem is valid for any connected lattice, independently of its size, geometry, and/or spatial dimensionality. General statements of the existence theorem are illustrated on a pedagogical exactly solvable example, which displays all the details and subtleties of the proof in a transparent form. In conclusion we briefly discuss remaining open problems and directions for future research.