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

Physical Review Letters

Several Theorems in Time-Dependent Density Functional Theory

Paul Hessler, Jang Park, Kieron Burke

Published Jan 11, 1999• 90 citations
Publisher

Abstract

The time dependence of the exchange-correlation energy in density functional theory is given in terms of the exchange-correlation potential. The virial theorem for the exchange-correlation potential is shown to hold for time-dependent electronic systems and is illustrated by an exactly solved model: Hooke's atom with a time-dependent force constant. A relation between the coupling constant and functionals evaluated on scaled densities is derived.

DOI
10.1103/physrevlett.82.378

Related papers

Correlation in time-dependent density-functional theory

Paul Hessler, Neepa T. Maitra, Kieron Burke

The exact time-dependent correlation energy in time-dependent density-functional theory is shown to sometimes become positive, which is impossible with most present TDDFT approximations. Both the correlation potential and energy can be strongly nonlocal in time. A new inequality is derived for the time-dependent exchange-correlation energy. The correlation energy appears to scale to a constant function of scaled time in the high-density limit. In the linear response regime, the correlation energy is shown to become purely adiabatic, but the correlation potential is generally nonadiabatic. The usefulness of the virial theorem as a test of numerical accuracy is demonstrated. All results are found or inspired by exact numerical solution of a simple model system (Hooke’s atom), and inversion of the corresponding Kohn–Sham equations.

The Journal of Chemical Physics•Jul 1, 2002•50 citations

Exact relations of the quasienergy functional and the exchange-correlation potential from the Floquet formulation of time-dependent density functional theory

Dmitry A. Telnov, Shih‐I Chu

In the framework of the Floquet formulation of time-dependent density functional theory we present several exact relations involving different parts of the quasienergy functional. These relations hold when the exact densities and exchange-correlation energy functional are employed. They can be used as useful constraints and tests when searching for the approximate forms of the time-dependent exchange-correlation functionals. The general results are illustrated on an exactly soluble model, Hooke's atom in a linearly polarized monochromatic laser field.

Physical Review A•Dec 13, 2000•11 citations

Coordinate scaling in time-dependent current-density-functional theory

Maxime Dion, Kieron Burke

The coupling-constant dependence is derived in time-dependent current-density-functional theory. The scaling relation can be used to check approximate functionals and in conjunction with the adiabatic connection formula to obtain the ground-state energy from the exchange-correlation kernel. The result for the uniform gas using the Vignale-Kohn approximation is deduced.

arXiv:cond-mat/0502590•Physical Review A•Aug 8, 2005•9 citations

A Local-Scaling Time-Dependent Current Density Functional Theory

Keiji Kosaka

The formally exact expression of the exchange-correlation potential in the local-scaling density functional theory (LSDFT) was derived recently by the author, and it is equivalent to that of Holas and March. The basic equation of the LS-DFT was also derived, and it is equivalent to the differential virial theorem (DVT). The LS-DFT has been extended to the local-scaling current density functional theory (LS-CDFT). This has been compared with the formulation of Holas and March. In this note, the LS-CDFT is extended to the timedependent system; i.e., the local-scaling time-dependent current density functional theory (LS-TDCDFT) is formulated. As a straightforward extension of ref. 3, the density and the paramagnetic current density jp are adopted as the basic variables, which is the same procedure used by Colwell et al. It is explicitly shown that the time-dependent exchange-correlation scalar potential vxc and the vector one Axc are same functionals of firstand second-order density matrices as those of the time-independent case, while the total effective potentials are not so. The equation of motion of jp provides the DVT for the time-dependent system in the magnetic field. The time-dependent term of the DVT is equal to that of the nonmagnetic time-dependent system. Throughout the entire formulation, the notation of the tensor product is suppressed. Here, an N-electron system in an external scalar potential vextðr; tÞ, an external vector potential Aextðr; tÞ, and an interaction potential uðr; r0Þ 1⁄4 =jr r0j is considered, where is the coupling constant treated as a variable parameter. In a time-independent theory, the quantity to be minimized is the energy. But in the time-dependent case, the action S plays the role:

Journal of the Physical Society of Japan•Oct 1, 2005•1 citation

Time-dependent Kohn-Sham formalism

Andreas Görling

Within density-functional theory a time-dependent perturbation theory is derived that yields exact orbital-dependent expressions for the time-dependent exchange-correlation potential in the form of a perturbation series. This leads to an exact time-dependent Kohn-Sham scheme based on perturbation theory. In first order an ``exchange-only'' Kohn-Sham procedure is obtained, that is a generalization of a recently presented time-dependent optimized potential method. The exact, in higher order, but quite complicated expressions for the exchange-correlation potential may serve as a starting point for the construction of approximate exchange-correlation potentials. An adiabatic connection or coupling constant path between a time-dependent physical system and its corresponding Kohn-Sham system is introduced.

Physical Review A•Apr 1, 1997•43 citations

Spin virial theorem in the time-dependent density-functional theory

Á. Nagy

The spin virial theorem is derived in the time-dependent density-functional theory. It establishes a relationship between the differences of kinetic and potential energies and the currents. It provides a way of checking accuracy of approximations.

Physical Review A•Oct 10, 2003•7 citations
The time dependence of the exchange-correlation energy in density functional theory is given in terms of the exchange-correlation potential. The virial theorem for the exchange-correlation potential is shown to hold for time-dependent electronic systems and is illustrated by an exactly solved model: Hooke's atom with a time-dependent force constant. A relation between the coupling constant and functionals evaluated on scaled densities is derived.
The exact time-dependent correlation energy in time-dependent density-functional theory is shown to sometimes become positive, which is impossible with most present TDDFT approximations. Both the correlation potential and energy can be strongly nonlocal in time. A new inequality is derived for the time-dependent exchange-correlation energy. The correlation energy appears to scale to a constant function of scaled time in the high-density limit. In the linear response regime, the correlation energy is shown to become purely adiabatic, but the correlation potential is generally nonadiabatic. The usefulness of the virial theorem as a test of numerical accuracy is demonstrated. All results are found or inspired by exact numerical solution of a simple model system (Hooke’s atom), and inversion of the corresponding Kohn–Sham equations.
In the framework of the Floquet formulation of time-dependent density functional theory we present several exact relations involving different parts of the quasienergy functional. These relations hold when the exact densities and exchange-correlation energy functional are employed. They can be used as useful constraints and tests when searching for the approximate forms of the time-dependent exchange-correlation functionals. The general results are illustrated on an exactly soluble model, Hooke's atom in a linearly polarized monochromatic laser field.
The formally exact expression of the exchange-correlation potential in the local-scaling density functional theory (LSDFT) was derived recently by the author, and it is equivalent to that of Holas and March. The basic equation of the LS-DFT was also derived, and it is equivalent to the differential virial theorem (DVT). The LS-DFT has been extended to the local-scaling current density functional theory (LS-CDFT). This has been compared with the formulation of Holas and March. In this note, the LS-CDFT is extended to the timedependent system; i.e., the local-scaling time-dependent current density functional theory (LS-TDCDFT) is formulated. As a straightforward extension of ref. 3, the density and the paramagnetic current density jp are adopted as the basic variables, which is the same procedure used by Colwell et al. It is explicitly shown that the time-dependent exchange-correlation scalar potential vxc and the vector one Axc are same functionals of firstand second-order density matrices as those of the time-independent case, while the total effective potentials are not so. The equation of motion of jp provides the DVT for the time-dependent system in the magnetic field. The time-dependent term of the DVT is equal to that of the nonmagnetic time-dependent system. Throughout the entire formulation, the notation of the tensor product is suppressed. Here, an N-electron system in an external scalar potential vextðr; tÞ, an external vector potential Aextðr; tÞ, and an interaction potential uðr; r0Þ 1⁄4 =jr r0j is considered, where is the coupling constant treated as a variable parameter. In a time-independent theory, the quantity to be minimized is the energy. But in the time-dependent case, the action S plays the role:
Within density-functional theory a time-dependent perturbation theory is derived that yields exact orbital-dependent expressions for the time-dependent exchange-correlation potential in the form of a perturbation series. This leads to an exact time-dependent Kohn-Sham scheme based on perturbation theory. In first order an ``exchange-only'' Kohn-Sham procedure is obtained, that is a generalization of a recently presented time-dependent optimized potential method. The exact, in higher order, but quite complicated expressions for the exchange-correlation potential may serve as a starting point for the construction of approximate exchange-correlation potentials. An adiabatic connection or coupling constant path between a time-dependent physical system and its corresponding Kohn-Sham system is introduced.