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An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…

Mesoscale and Nanoscale Physics · Physics 2015-05-27 Y. Wang , C. -Y. Yam , G. H. Chen , Th. Frauenheim , T. A. Niehaus

Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…

Chemical Physics · Physics 2017-05-01 Fergus J. M. Rogers , Caleb J. Ball , Pierre-François Loos

We study the hydrodynamics of superconductors within the framework of Schwinger-Keldysh Effective Field Theory. We show that in the vicinity of the superconducting phase transition the most general leading-order EFT satisfying the local…

Superconductivity · Physics 2023-05-02 Anton Kapustin , Luke Mrini

A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly-coupled poles. The analysis provides both an…

Materials Science · Physics 2009-11-11 H. Appel , E. K. U. Gross , K. Burke

The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…

Nuclear Theory · Physics 2016-05-09 Kai Wen , Kouhei Washiyama , Ni Fang , Takashi Nakatsukasa

Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…

Computational Physics · Physics 2021-11-09 John McFarland , Efstratios Manousakis

We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The…

Computational Physics · Physics 2016-01-20 Tim J. Zuehlsdorff , Nicholas D. M. Hine , Mike C. Payne , Peter D. Haynes

We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any…

Computational Physics · Physics 2023-05-12 Zhandos A. Moldabekov , Michele Pavanello , Maximilian P. Boehme , Jan Vorberger , Tobias Dornheim

We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…

Materials Science · Physics 2013-12-09 Dirk Hofmann , Heiko Appel , Massimiliano Di Ventra , Stephan Kümmel

We develop a scheme for building the scalar exchange-correlation (xc) kernel of time-dependent density functional theory (TDDFT) from the tensorial kernel of time-dependent {\em current} density functional theory (TDCDFT) and the Kohn-Sham…

Materials Science · Physics 2009-11-13 V. U. Nazarov , J. M. Pitarke , Y. Takada , G. Vignale , Y. -C. Chang

Due to the strongly nonlocal nature of $f_{xc}({\bf r},{\bf r}',\omega)$ the {\em scalar} exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT), the formula for Q the friction coefficient of an…

Materials Science · Physics 2009-11-13 V. U. Nazarov , J. M. Pitarke , Y. Takada , G. Vignale , Y. -C. Chang

Performing electronic structure calculations for large systems, such as nanoparticles or metal clusters, via orbital based Hartree-Fock or Kohn-Sham theories is computationaly demanding. To study such systems, therefore, we have taken…

Condensed Matter · Physics 2007-05-23 Arup Banerjee , Manoj K. Harbola

We use harmonically trapped systems to find the leading gradient corrections of the supefluid local density approximation (SLDA) - a density functional theory (DFT) describing the unitary Fermi gas (UFG). We find the leading order…

Quantum Gases · Physics 2012-11-19 Michael McNeil Forbes

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

Chemical Physics · Physics 2015-06-16 Rulin Wang , Dong Hou , Xiao Zheng

The dynamics of strongly interacting trapped dilute Fermi gases (dilute in the sense that the range of interatomic potential is small compared with inter-particle spacing) is investigated in a single-equation approach to the time-dependent…

Soft Condensed Matter · Physics 2009-02-05 Yeong E. Kim , Alexander L. Zubarev

Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework,…

Materials Science · Physics 2014-01-29 Carsten A. Ullrich , Zeng-hui Yang

Time-Dependent Density Functional Theory is mathematically formulated through non-linear coupled time-dependent 3-dimensional partial differential equations and it is natural to expect a strong sensitivity of its solutions to variations of…

Statistical Mechanics · Physics 2022-04-06 Aurel Bulgac , Ibrahim Abdurrahman , Gabriel Wlazłowski

In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…

Condensed Matter · Physics 2009-10-30 G. Vignale , C. A. Ullrich , S. Conti

An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…

Materials Science · Physics 2009-11-07 H. Appel , E. K. U. Gross , K. Burke

We propose a practicable method for describing linear dynamics of different finite Fermi systems. The method is based on a general self-consistent procedure for factorization of the two-body residual interaction. It is relevant for diverse…

Atomic and Molecular Clusters · Physics 2011-05-26 V. O. Nesterenko , J. Kvasil , P. -G. Reinhard