Related papers: The Finite Difference Time Domain Method for Compu…
In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where density-functional theory (DFT) implicitly becomes a 1RDM…
The finite-difference time-domain (FDTD) method is a flexible and powerful technique for rigorously solving Maxwell's equations. However, three-dimensional optical nonlinearity in current commercial and research FDTD softwares requires…
We present an ab-initio approach for grand canonical ensembles in thermal equilibrium with local or nonlocal external potentials based on the one-reduced density matrix. We show that equilibrium properties of a grand canonical ensemble are…
In this Letter, it is proposed a method which utilizes three-dimensional finite-difference time-domain (FDTD) simulations of light propagation for restoring the effective Kerr nonlinearity of nanocomposite media. In this approach, a…
The density matrix renormalization group is one of the most powerful numerical methods for computing ground-state properties of two-dimensional (2D) quantum lattice systems. Here we show its finite-temperature extensions are also viable for…
This paper considers one-dimensional heat transfer in a media with temperature-dependent thermal conductivity. To model the transient behavior of the system, we solve numerically the one-dimensional unsteady heat conduction equation with…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
It is by now well-known that ground states of gapped one-dimensional (1d) quantum-many body systems with short-range interactions can be studied efficiently using classical computers and matrix product state techniques. A corresponding…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
We present an efficient method for propagating the time-dependent Kohn-Sham equations in free space, based on the recently introduced Fourier contour deformation (FCD) approach. For potentials which are constant outside a bounded domain,…
A numerical model based on the finite-difference time-domain method is developed to simulate fluctuations which accompany the dephasing of atomic polarization and the decay of excited state's population. This model is based on the…
In this paper, Thermofield Dynamics (TFD) is applied to map a quantum optics nonlinear master equation into a Schrodinger-like equation for any arbitrary initial condition. This formalism provides a more efficient way for solving open…
One of the greatest challenges when designing new technologies that make use of non-trivial quantum materials is the difficulty associated with predicting material-specific properties, such as critical temperature, gap parameter, etc. There…
We establish error bounds of the finite difference time domain (FDTD) methods for the long time dynamics of the nonlinear Klein-Gordon equation (NKGE) with a cubic nonlinearity, while the nonlinearity strength is characterized by…
We make progress towards a 3D finite-element model for the magnetization of a high temperature superconductor (HTS): We suggest a method that takes into account demagnetisation effects and flux creep, while it neglects the effects…
In this paper, we discuss numerical approximation of the eigenvalues of the one-dimensional radial Schr\"{o}dinger equation posed on a semi-infinite interval. The original problem is first transformed to one defined on a finite domain by…
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…
Finite size scaling for the Schr\"{o}dinger equation is a systematic approach to calculate the quantum critical parameters for a given Hamiltonian. This approach has been shown to give very accurate results for critical parameters by using…
The finite amplitude method is a feasible and efficient method for the linear response calculation based on the time-dependent density functional theory. It was originally proposed as a method to calculate the strength functions. Recently,…
We propose a new method to understand quantum entanglement using the thermo field dynamics (TFD) described by a double Hilbert space. The entanglement states show a quantum-mechanically complicated behavior. Our new method using TFD makes…