相关论文: Wave theory of lattice dynamics

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

We analyze diffusion of particles on a two dimensional square lattice. Each lattice site contains an arbitrary number of particles. Interactions affect particles only in the same site, and are macroscopically represented by the excess…

We propose a Fokker-Planck equation (FPE) theory to describe stochastic fluctuation and relaxation processes of lattice vibration at a wide range of conditions, including those beyond the phonon gas (PG) limit. Using the time-dependent,…

We develop a theory of weakly interacting fermionic atoms in shaken optical lattices based on the orbital mixing in the presence of time-periodic modulations. Specifically, we focus on fermionic atoms in circularly shaken square lattice…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

We first propose fundamental solutions of wave propagation in one-dimensional dispersive chain subject to a localized initial perturbation in the displacement. Analytical solutions are obtained for both second order nonlinear dispersive…

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…

We investigate the energy transport in a one-dimensional lattice of oscillators with a harmonic nearest neighbor coupling and a harmonic plus quartic on-site potential. As numerically observed for particular coupling parameters before, and…

We study the dynamics of an infinite regular lattice of classical charged oscillators. Each individual oscillator is described as a point particle subject to a harmonic restoring potential, to the retarded electromagnetic field generated by…

We developed a lattice dynamical theory of an atomically-thin compressional piezoelectric resonator. Acoustic and optical dynamic displacement response functions are derived and account for frequency-dependent electromechanical coupling.…

We explore the quasiparticle properties of lattice polarons on the basis of a quite general electron-phonon Hamiltonian with a long-range displacement-type of interaction. To treat the dynamical quantum phonons without significant loss of…

In this thesis, we consider the dynamics of vortices in the easy plane insulating ferromagnet in two dimensions. In addition to the quasiparticle excitations, here spin waves or magnons, this magnetic system admits a family of vortex…

The work fluctuation theorem (FT) is a symmetry connecting the moment generating functions (MGFs) of the work extracted in a given process and in its time-reversed counterpart. We show that, equivalently, the FT for work in isolated quantum…

It is shown that lattice kinetic theory based on short-lived quasiparticles proves very effective in simulating the complex dynamics of strongly interacting fluids (SIF). In particular, it is pointed out that the shear viscosity of lattice…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…

Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…

The nonlinear Fourier transform (NFT), a powerful tool in soliton theory and exactly solvable models, is a method for solving integrable partial differential equations governing wave propagation in certain nonlinear media. The NFT…

Lattice relaxations, surface phonon spectra, surface energies, and work functions are calculated for Rh(100) and Rh(110) surfaces using density-functional theory and the full-potential linearized augmented plane wave method. Both, the…

Within light-front quantization, hadrons can be represented on a Fock-space basis of configurations of elementary partons. The coefficients of the expansion are called light-front wave functions (LFWFs), and encode all the dynamical degrees…