相关论文: Magnetic circular dichroism in real-time time-depe…
A major advance in density-matrix renormalization group (DMRG) calculations has been achieved by the invention of highly efficient DMRG techniques for the simulation of real-time dynamics of strongly correlated quantum systems in one…
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…
In this article, we analyze the Dyson equation for the density-density response function (DDRF) that plays a central role in linear response time-dependent density functional theory (LR-TDDFT). First, we present a functional analytic…
Within the framework of time-dependent density functional theory combined with the Korringa-Kohn-Rostoker Green function formalism, we present a real space methodology to investigate dynamical magnetic excitations from first-principles. We…
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…
A magnetically dominated plasma driven by motions on boundaries at which magnetic field lines are anchored is forced to dissipate the work being done upon it, no matter how small the electrical resistivity. Numerical experiments have…
A novel implementation of the linear response time-dependent density functional theory addressing spin excitations in non-collinear magnets based on the Korringa-Kohn-Rostoker Green's function method is presented. Following the exposition…
Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…
Using the zero-temperature Metropolis dynamics, the time decay of the remanent magnetization in the $\pm J$ Edward-Anderson spin glass model with a uniform random distribution of ferromagnetic and antiferromagnetic interactions has been…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
The magnetic-field-temperature phase diagram of solid oxygen is investigated by the adiabatic magnetocaloric effect (MCE) measurement with pulsed magnetic fields. Relatively large temperature decrease with hysteresis is observed at just…
Using the time periodic ABCD parameters, an expression for the dispersion relation of space-time modulated structures is obtained. The relation is valid for general structures even when the spatial granularity is comparable to the operating…
The equations of time-dependent density functional theory are derived, via the expression for the quantum weak value, from ring polymer quantum theory using a symmetry between time and imaginary time. The imaginary time path integral…
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…
The decay rate for a particle in a metastable cubic potential is investigated in the quantum regime by the Euclidean path integral method in semiclassical approximation. The imaginary time formalism allows one to monitor the system as a…
The orbital and spin magnetic moments, and the X-ray-magnetic circular-dichroism (XMCD) spectra at the $M_{4,5}$ edges of the U atoms in a UAs/Co multilayer and in an $\alpha$-U film are calculated within the framework of the…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
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…
A simple model for simulating the current dynamics and the magnetic properties of superconductors is presented. Short simulation times are achieved by solving the differential form of Maxwell's equations inside the sample, whereas…