Related papers: A real-space, rela-time method for the dielectric …
A methodology is proposed for formulating dynamic equations in thermo-piezoelectric and dissipative media from the first principle of energy conservation. The results are in agreement with those from Hamiltonian principle. Our formulations…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…
In this work we reexamine the LDA+U method of Anisimov and coworkers in the framework of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is adopted. The calculation of the Hubbard U entering the…
Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We apply the adiabatic time-dependent density functional theory to magnetic ci the real-space, real-time computational method. The standard formulas for the MCD response and its A and B terms are derived from the observables in the…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
In this study we consider the Hamiltonian approach for the construction of a map for a system with nonlinear resonant interaction, including phase trapping and phase bunching effects. We derive basic equations for a single resonant…
Dielectric properties of material mixtures are of importance in diagnostics, characterization and design of systems in various engineering fields. In this Letter, we propose a peculiar dielectric mixture expression, which is based on the…
Mechanical interactions between rigid rings and flexible cables find broad application in both daily life (hanging clothes) and engineering systems (closing a tether-net). A reduced-order method for the dynamic analysis of sliding rings on…
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…
In this paper, we consider numerical simulations of the nonlocal optical response of metallic nanostructure arrays inside a dielectric host, which is of particular interest to the nanoplasmonics community due to many unusual properties and…
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…
We establish an approach to compute linear-response functions to elucidate heat waves and non-local thermal transport. The theory is able to describe the response of a system to external heat sources that are nonuniform in space and time.…
We calculate the energy deposition by very short laser pulses in SiO_2 (alpha-quartz) with a view to establishing systematics for predicting damage and nanoparticle production. The theoretical framework is time-dependent density functional…
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the…
The spectral representation is an effecient tool to explore electrical properties of material mixtures. It separates the contributions of geometrical topology and intrinsic properties of the constituents in the system. The aim of this paper…