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Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…

This review is based on lectures given by the author at the Enrico Fermi Summer School in Varenna. It presents the basics of Density Functional Theory (DFT) for Fermi superfluids, with particular emphasis on nuclear systems. Special…

Superconductivity · Physics 2025-10-10 Piotr Magierski

Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density functional theory (TDDFT) to study the case when chaos is…

Other Condensed Matter · Physics 2009-11-13 Adam Wasserman , Neepa T. Maitra , Eric J. Heller

The key questions of uniqueness and existence in time-dependent density functional theory are usually formulated only for potentials and densities that are analytic in time. Simple examples, standard in quantum mechanics, lead however to…

Materials Science · Physics 2015-05-14 Neepa T. Maitra , Tchavdar N. Todorov , Chris Woodward , Kieron Burke

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…

Mesoscale and Nanoscale Physics · Physics 2015-06-25 C. A. Ullrich

While the theory of diffusion of a single Brownian particle in confined geometries is well-established by now, we discuss here the theoretical framework necessary to generalize the theory of diffusion to dense suspensions of strongly…

Soft Condensed Matter · Physics 2014-12-18 H. Löwen , M. Heinen

Based on a methodological analysis of the effective action approach certain conceptual foundations of quantum field theory are reconsidered to establish a quest for an equation for the effective action. Relying on the functional integral…

High Energy Physics - Theory · Physics 2009-09-25 K. Scharnhorst

We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…

Other Condensed Matter · Physics 2009-11-11 Brandon P. van Zyl , D. A. W. Hutchinson , Melodie Need

The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…

Chemical Physics · Physics 2022-10-18 Kevin Carter-Fenk , Leonardo A. Cunha , Juan E. Arias-Martinez , Martin Head-Gordon

This work studies in detail the possibility of defining a one-to-one mapping from charge densities as obtained by the time-dependent Schr\"odinger equation to external potentials. Such a mapping is provided by the Runge-Gross theorem and…

Mathematical Physics · Physics 2016-10-19 Markus Penz

Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…

Strongly Correlated Electrons · Physics 2015-05-20 Matteo Gatti

Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…

Quantum Physics · Physics 2009-11-11 L. -A. Wu , M. S. Sarandy , D. A. Lidar , L. J. Sham

The dynamics of low-energy induced fission is explored using a consistent microscopic framework that combines the time-dependent generator coordinate method (TDGCM) and time-dependent nuclear density functional theory (TDDFT). While the…

Nuclear Theory · Physics 2022-04-27 Z. X. Ren , J. Zhao , D. Vretenar , T. Niksic , P. W. Zhao , J. Meng

The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…

Mesoscale and Nanoscale Physics · Physics 2020-01-06 Thomas Pope , Werner Hofer

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter…

Chemical Physics · Physics 2016-03-23 Elisa Rebolini , Julien Toulouse

Rank-d Tensorial Group Field Theories are quantum field theories defined on a group manifold $G^{\times d}$, which represent a non-local generalization of standard QFT, and a candidate formalism for quantum gravity, since, when endowed with…

High Energy Physics - Theory · Physics 2016-07-13 Joseph Ben Geloun , Riccardo Martini , Daniele Oriti

The time-dependent density functional theory (TDDFT) has been broadly used to investigate the excited-state properties of various molecular systems. However, the current TDDFT heavily relies on outcomes from the corresponding ground-state…

Chemical Physics · Physics 2020-09-02 Shu-Hao Yeh , Aaditya Manjanath , Yuan-Chung Cheng , Jeng-Da Chai , Chao-Ping Hsu

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Chemical Physics · Physics 2012-06-12 Hauke Paulsen , Alfred Xaver Trautwein

Classical dynamical density functional theory (DDFT) has become one of the central modeling approaches in nonequilibrium soft matter physics. Recent years have seen the emergence of novel and interesting fields of application for DDFT. In…

Soft Condensed Matter · Physics 2023-03-21 Michael te Vrugt , Raphael Wittkowski