Related papers: Finite amplitude method in linear response TDDFT c…
The paper presents the new method of calculations of reaction amplitudes of processes with spin 1/2 fermions. The method is based on the application of isotropic tetrad in Minkowski space and basis spinors connected with it. We obtained as…
Although persistent excitation is often acknowledged as a sufficient condition to exponentially converge in the field of adaptive parameter estimation, it must be noted that in practical applications this may be unguaranteed. Recently, more…
We consider an electron in a localized potential submitted to a weak external, timedependent field. In the linear response regime, the response function can be computed using Kubo's formula. In this paper, we consider the numerical…
An implicit finite difference method with non-uniform timesteps for solving the fractional diffusion equation in the Caputo form is proposed. The method allows one to build adaptive methods where the size of the timesteps is adjusted to the…
The finite STFT Synchrosqueezing transform is a time-frequency analysis method that can decompose finite complex signals into time-varying oscillatory components. This representation is sparse and invertible, allowing recovery of the…
Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…
In recent years, a method for computing spin dynamics at infinite temperature (spinDMFT) was developed. It utilizes the ideas of dynamical mean-field theory for fermions: single-site approximation and a self-consistency condition to…
We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any…
One of the most popular methods employed in computational electromagnetics is the Finite Difference Time Domain (FDTD) method. We generalise it to a meshless setting using the Radial Basis Function generated Finite Difference (RBF-FD)…
A real-space representation of the current response of many-electron systems with possible applications to x-ray nonlinear spectroscopy and magnetic susceptibilities is developed. Closed expressions for the linear, quadratic and third-order…
We present a finite-difference method for the topology optimization of permanent magnets that is based on the FFT accelerated computation of the stray-field. The presented method employs the density approach for topology optimization and…
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…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
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…
Temporal difference learning (TD) is a simple iterative algorithm used to estimate the value function corresponding to a given policy in a Markov decision process. Although TD is one of the most widely used algorithms in reinforcement…
We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…
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…
The electric dipole (E1) strength functions have been systematically calculated based on the time-dependent density functional theory (TDDFT), using the finite amplitude method and the real-time approach to the TDDFT with pairing…
A fast and stable numerical method is formulated to compute the time evolution of a wave function in a magnetic field by solving the time-dependent Schroedinger equation. This computational method is based on the finite element method in…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…