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

Bulletin of the American Physical Society

Kinetic and Hole Contributions to the Exact TDDFT Correlation Potential

Kai Luo, Johanna I. Fuks, Emilio Muñoz‐Sandoval, Peter D. T. A. Elliott, Neepa T. Maitra

Published Mar 4, 2014• 0 citations
OpenAlex

Related papers

Time-Resolved Dynamics in Exact TDDFT: Studies of Two-Electron Systems

Emilio Muñoz‐Sandoval, Johanna I. Fuks, Kai Luo +2 more

Bulletin of the American Physical Society•Mar 4, 2014•0 citations

Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT

Fuks, Johanna Ildemar, Lionel Lacombe, Nielsen, Søren E. B. +1 more

A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange-correlation hole and the difference between the one-body density matrix of the interacting and Kohn-Sham systems, which must be approximated in terms of quantities accessible from the Kohn-Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.

•Sep 1, 2018•11 citations

Exchange and correlation effects in finite-temperature TDDFT

John J. Rehr, Joshua J. Kas

Bulletin of the American Physical Society•Mar 5, 2019•0 citations

Dynamical exchange-correlation potentials beyond the local density approximation

Jianmin Tao, Giovanni Vignale

Bulletin of the American Physical Society•Mar 14, 2006•0 citations

Kinetic and interaction components of the exact time-dependent correlation potential

Kai Luo, Johanna I. Fuks, Ernesto D. Sandoval +2 more

The exact exchange-correlation (xc) potential of time-dependent density functional theory has been shown to have striking features. For example, step and peak features are generically found when the system is far from its ground-state, and these depend nonlocally on the density in space and time. We analyze the xc potential by decomposing it into kinetic and interaction components and comparing each with their exact-adiabatic counterparts, for a range of dynamical situations in model one-dimensional two-electron systems. We find that often, but not always, the kinetic contribution is largely responsible for these features that are missed by the adiabatic approximation. The adiabatic approximation often makes a smaller error for the interaction component, which we write in two parts, one being the Coulomb potential due to the time-dependent xc hole. Non-adiabatic features of the kinetic component were also larger than those of the interaction component in cases that we studied when there is negligible step structure. In ground-state situations, step and peak structures arise in cases of static correlation, when more than one determinant is essential to describe the interacting state. We investigate the time-dependent natural orbital occupation numbers and find the corresponding relation between these and the dynamical step is more complex than for the ground-state case.

arXiv:1312.1932•The Journal of Chemical Physics•Mar 6, 2014•31 citations

TDDFT and Strongly Correlated Systems: Insight From Numerical Studies

Claudio Verdozzi

We illustrate the scope of Time Dependent Density Functional Theory (TDDFT) for strongly correlated (lattice) models out of equilibrium. Using the exact many body time evolution, we reverse engineer the exact exchange correlation (xc) potential $v_{xc}$ for small Hubbard chains exposed to time-dependent fields. We introduce an adiabatic local density approximation (ALDA) to $v_{xc}$ for the 1D Hubbard model and compare it to exact results, to gain insight about approximate xc potentials. Finally, we provide some remarks on the v-representability for the 1D Hubbard model.

arXiv:0707.2317•Jul 14, 2007•2 citations
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange-correlation hole and the difference between the one-body density matrix of the interacting and Kohn-Sham systems, which must be approximated in terms of quantities accessible from the Kohn-Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.
The exact exchange-correlation (xc) potential of time-dependent density functional theory has been shown to have striking features. For example, step and peak features are generically found when the system is far from its ground-state, and these depend nonlocally on the density in space and time. We analyze the xc potential by decomposing it into kinetic and interaction components and comparing each with their exact-adiabatic counterparts, for a range of dynamical situations in model one-dimensional two-electron systems. We find that often, but not always, the kinetic contribution is largely responsible for these features that are missed by the adiabatic approximation. The adiabatic approximation often makes a smaller error for the interaction component, which we write in two parts, one being the Coulomb potential due to the time-dependent xc hole. Non-adiabatic features of the kinetic component were also larger than those of the interaction component in cases that we studied when there is negligible step structure. In ground-state situations, step and peak structures arise in cases of static correlation, when more than one determinant is essential to describe the interacting state. We investigate the time-dependent natural orbital occupation numbers and find the corresponding relation between these and the dynamical step is more complex than for the ground-state case.
We illustrate the scope of Time Dependent Density Functional Theory (TDDFT) for strongly correlated (lattice) models out of equilibrium. Using the exact many body time evolution, we reverse engineer the exact exchange correlation (xc) potential vxcv_{xc}vxc​ for small Hubbard chains exposed to time-dependent fields. We introduce an adiabatic local density approximation (ALDA) to vxcv_{xc}vxc​ for the 1D Hubbard model and compare it to exact results, to gain insight about approximate xc potentials. Finally, we provide some remarks on the v-representability for the 1D Hubbard model.