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Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…

Atomic and Molecular Clusters · Physics 2015-06-11 P. Wopperer , P. M. Dinh , P. -G. Reinhard , E. Suraud

A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…

Chemical Physics · Physics 2025-11-27 Yetmgeta Aklilu , Matthew Shepherd , Cody L. Covington , Kalman Varga

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

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

Using a theory of large amplitude collective motion, the adiabatic self-consistent collective coordinate method, we derive reaction path for the fusion process at sub-barrier energies. The collective Hamiltonian to describe the fusion…

Nuclear Theory · Physics 2019-01-30 Kai Wen , Takashi Nakatsukasa

The kinetic theory of the Fermi liquid is applied to finite nuclei. The nuclear collective motion is treated in terms of the observable variables: particle density, current density, pressure etc. The nuclear dynamics is influenced strongly…

Nuclear Theory · Physics 2007-05-23 V. M. Kolomietz

Nuclear matter is studied within the Density Functional Theory (DFT) framework. Our method employs a finite number of nucleons in a box subject to periodic boundary conditions, in order to simulate infinite matter and study its response to…

Nuclear Theory · Physics 2023-04-26 Francesco Marino , Gianluca Colò , Xavier Roca-Maza , Enrico Vigezzi

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…

We present results for calculating fusion cross-sections using a new microscopic approach based on a time-dependent density-constrained DFT calculations. The theory is implemented by using densities and other information obtained from TDDFT…

Nuclear Theory · Physics 2014-03-25 R. Keser , A. S. Umar , V. E. Oberacker , J. A. Maruhn , P. -G. Reinhard

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…

Materials Science · Physics 2018-12-20 Martin Panholzer , Matteo Gatti , Lucia Reining

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

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

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…

Nuclear Theory · Physics 2009-12-04 J. E. Drut , R. J. Furnstahl , L. Platter

Electronic stopping power models describing fuel heating processes in inertial fusion energy concepts typically assume linear-response behavior through quadratic scaling with the projectile charge. We report the results of real-time…

Plasma Physics · Physics 2025-11-04 Alina Kononov , Thomas W. Hentschel , Stephanie B. Hansen , Andrew D. Baczewski

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

We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of…

Chemical Physics · Physics 2015-06-23 Alisa Krishtal , Davide Ceresoli , Michele Pavanello

Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…

Materials Science · Physics 2020-12-29 Jared R. Williams , Nicolas Tancogne-Dejean , Carsten A. Ullrich

Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We…

Materials Science · Physics 2021-08-18 Jiuyu Sun , Cheng-Wei Lee , Alina Kononov , André Schleife , Carsten A. Ullrich

It is shown that the density-potential mapping and the ${\cal V}$-representability problems in the time-dependent current density functional theory (TDCDFT) are reduced to the solution of a certain many-body nonlinear Schr\"odinger equation…

Strongly Correlated Electrons · Physics 2012-04-27 I. V. Tokatly

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

Plasma Physics · Physics 2020-04-29 Giovanni Manfredi
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