Related papers: Nuclear Reactions and Superfluid Time Dependent De…
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.…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Plasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challenging to model due to their strongly multimodal character and…
Odd diffusion breaks time-reversal symmetry in overdamped systems through transverse probability currents while preserving equilibrium steady states. In this work, we develop a dynamical density functional theory (DDFT) for dense…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
Parameters of the nuclear density functional theory (DFT) models are usually adjusted to experimental data. As a result they carry certain theoretical error, which, as a consequence, carries out to the predicted quantities. In this work we…
A recent paper (Phys. Rev A. 75, 022513 (2007), arXiv:cond-mat/0602020) challenges exact time-dependent density functional theory (TDDFT) on several grounds. We explain why these criticisms are either irrelevant or incorrect, and that TDDFT…
We propose a scheme for calculation of linear optical response of current-carrying molecular junctions for the case when electronic tunneling through the junction is much faster than characteristic time of external laser field. We discuss…
These lecture notes are addressed to PhD student and/or researchers who want a general overview of microscopic approaches based on mean-field and applied to nuclear dynamics. Our goal is to provide a good description of low energy heavy-ion…
We prove that the theorems of TDDFT can be applied to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code…
From the lightest Hydrogen isotopes up to the recently synthesized Oganesson (Z=118), it is estimated that as many as about 3000 atomic nuclei could exist in nature. Most of these nuclei are too short-lived to be occurring on Earth, but…
As a universal quantum mechanical approach to the dynamical many-body problem, the time-dependent density functional theory (TDDFT) might be inadequate to describe crucial observables that rely on two-body evolution behavior, like the…
We compute nuclear response functions by solving the time-dependent A-body Schr\"odinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
We investigate when Taylor expansions can be used to prove the Runge-Gross Theorem, which is at the foundation of Time-Dependent Density Functional Theory (TDDFT). We start with a general analysis of the conditions for the Runge-Gross…