相关论文: Wave theory of lattice dynamics

We present a dynamic density functional theory (dDFT) which takes into accou nt the advection of the particles by a flowing solvent. For potential flows we can use the same closure as in the absence of solvent flow. The structure of the…

A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for…

We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…

Motivated by recent studies on the dynamics of colloidal solutions in narrow channels, we consider the steady state properties of an assembly of non interacting particles subject to the action of a traveling potential moving at a constant…

In recent years, a number of dynamical density functional theories (DDFTs) have been developed for describing the dynamics of the one-body density of both colloidal and atomic fluids. In the colloidal case, the particles are assumed to have…

We introduce the Random Quadratic Form (RQF): a stochastic differential equation which formally corresponds to the gradient flow of a random quadratic functional on a sphere. While the one-point dynamics of the system is a Brownian motion…

The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…

We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…

We discuss a semiclassical approach to solve the quantum impurity model within non-equilibrium dynamical mean-field theory for electron-lattice models. The effect of electronic fluctuations on the phonon is kept beyond Ehrenfest dynamics,…

Recent experiments of fluid transport in nano-channels have shown evidence of a coupling between charge-fluctuations in polar fluids and electronic excitations in graphene solids, which may lead to a significant reduction of friction a…

We report on a calculation to show that the Fourier transform of the Deeply Virtual Compton Scattering (DVCS) amplitude with respect to the skewness variable \zeta at fixed invariant momentum transfer squared t gives results that are…

Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…

The central object in wave turbulence theory is the wave kinetic equation (WKE), which is an evolution equation for wave action density and acts as the wave analog of the Boltzmann kinetic equations for particle interactions. Despite recent…

An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…

This article introduces an effective generalization of the polar flavor of the Fourier Theorem based on a new method of analysis. Under the premises of the new theory an ample class of functions become viable as bases, with the further…

Currently, effective phonons (renormalized or interacting phonons) rather than solitary waves (for short, solitons) are regarded as the energy carriers in nonlinear lattices. In this work, by using the approximate soliton solutions of the…

Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…

Deriving macroscopic phenomenological laws of irreversible thermodynamics from simple microscopic models is one of the tasks of non-equilibrium statistical mechanics. We consider stationary energy transport in crystals with reference to…

The work fluctuations of an oscillator in contact with a thermostat and driven out of equilibrium by an external force are studied experimentally and theoretically within the context of Fluctuation Theorems (FTs). The oscillator dynamics is…

We present a Quantum Monte Carlo (QMC) study, based on the Langevin equation, of a Hamiltonian describing electrons coupled to phonon degrees of freedom. The bosonic part of the action helps control the variation of the field in imaginary…