Related papers: Fundamentals of Time-Resolved Charge-Transfer in T…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
The near nucleus behavior of the exchange-correlation potential $v_{xc}({\bf r})$ in Hohenberg-Kohn-Sham density functional theory is investigated. It is shown that near the nucleus the linear term of $O(r)$ of the spherically averaged…
The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics. A simple approximate model of the static response function is visually compared on…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
In quantum Hall edge states and in other one-dimensional interacting systems, charge fractionalization can occur due to the fact that an injected charge pulse decomposes into eigenmodes propagating at different velocities. If the original…
We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX) Kohn-Sham (KS) band structure and the adiabatic…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
We investigate how entanglement spreads in time-dependent states of a 1+1 dimensional conformal field theory (CFT). The results depend qualitatively on the value of the central charge. In rational CFTs, which have central charge below a…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…
We analyze the details of mass exchange in the vicinity of the Coulomb barrier for heavy-ion collisions involving neutron-rich nuclei using the time-dependent Hartree-Fock (TDHF) theory. We discuss the time-dependence of transfer and show…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
Quasi-two-dimensional (2D) systems, such as an electron gas confined in a quantum well, are important model systems for many-body theories. Earlier studies of the crossover from 3D to 2D in ground-state density-functional theory showed that…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…