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Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…

Nuclear Theory · Physics 2017-10-26 X. Roca-Maza , Y. F. Niu , G. Colò , P. F. Bortignon

Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this work, we present a machine learning approach to accelerate…

Materials Science · Physics 2025-12-02 Karan Shah , Attila Cangi

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…

Nuclear Theory · Physics 2015-12-23 N. Schunck , J. D. McDonnell , D. Higdon , J. Sarich , S. M. Wild

In the last 10 years, we have observed an important increase of interest in the application of time-dependent energy density functional theory (TD-EDF). This approach allows to treat nuclear structure and nuclear reaction from small to…

Nuclear Theory · Physics 2015-10-28 Denis Lacroix , Yusuke Tanimura , Guillaume Scamps , Cédric Simenel

Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…

Nuclear Theory · Physics 2020-11-04 Yue Shi , Nobuo Hinohara , Bastian Schuetrumpf

In recent years, a number of dynamical density functional theories (DDFTs) have been developed for describing the dynamics of the one-body density of both colloidal and atomic fluids. In the colloidal case, the particles are assumed to have…

Soft Condensed Matter · Physics 2009-08-10 A. J. Archer

This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…

Chemical Physics · Physics 2023-05-02 John M. Herbert

Knowing the rate at which particle radiation releases energy in a material, the stopping power, is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear…

Materials Science · Physics 2024-09-13 Logan Ward , Ben Blaiszik , Cheng-Wei Lee , Troy Martin , Ian Foster , André Schleife

Quantum many-body nuclear dynamics is treated at the mean-field level with the time-dependent Hartree-Fock (TDHF) theory. Low-lying and high-lying nuclear vibrations are studied using the linear response theory. The fusion mechanism is also…

Nuclear Theory · Physics 2014-02-05 C. Simenel , M. Dasgupta , D. J. Hinde , A. Kheifets , A. Wakhle

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

Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…

Materials Science · Physics 2026-04-13 M. Arruabarrena , A. Leonardo , A. Ayuela

We present a variational formulation of Time-Dependent Density Functional Theory similar to the constrained-search variational formulation of ground-state density-function theory. The formulation is applied to justify the time-dependent…

Other Condensed Matter · Physics 2012-10-26 Jérôme Daligault

Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…

Soft Condensed Matter · Physics 2007-05-23 A. J. Archer

Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…

Mesoscale and Nanoscale Physics · Physics 2009-11-11 C. A. Ullrich , I. V. Tokatly

The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…

Nuclear Theory · Physics 2019-08-09 G. Colò

An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…

Mesoscale and Nanoscale Physics · Physics 2009-11-10 Gianluca Stefanucci , Carl-Olof Almbladh

We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density. Orbital-free TDDFT is formulated using a hydrodynamics equation…

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 propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…

Computational Physics · Physics 2020-05-20 Yasumitsu Suzuki , Ryo Nagai , Jun Haruyama

The presence of pairing correlations within the time-dependent density functional theory (TDDFT) extension to superfluid systems, is tantamount to the presence of a quantum collision integral in the evolution equations, which leads to an…

Nuclear Theory · Physics 2024-06-24 Aurel Bulgac , Matthew Kafker , Ibrahim Abdurrahman , Ionel Stetcu