Related papers: Wave theory of lattice dynamics
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems.…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a new degree of freedom that can effectively tune DFT results…
We apply the macroscopic fluctuation theory (MFT) to study the large-scale dynamical properties of Brownian particles with arbitrary pairwise interaction. By combining it with standard results of equilibrium statistical mechanics for the…
Using a quantum field theoretic description of the photon it is shown that, as intuitively expected but not before theoretically proven, the vector potential of a photon has a likely amplitude associated with a discrete frequency and…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
Turbulence is ubiquitously observed in nearly collisionless heliospheric plasmas, including the solar wind and corona and the Earth's magnetosphere. Understanding the collisionless mechanisms responsible for the energy transfer from the…
In this work, we introduce a definition of the Discrete Fourier Transform (DFT) on Euclidean lattices in $\R^n$, that generalizes the $n$-th fold DFT of the integer lattice $\Z^n$ to arbitrary lattices. This definition is not applicable for…
The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and an ab initio lattice dynamics calculation. The combined technique gives access to the full lattice dynamics in…
We study a set of many-body wave-functions of Fermions that are naturally written using momentum space basis and allow for quantum superposition of Fermion occupancy, $\{n_{\bf k}\}$. This {enables} us to capture the fluctuations of the…
We use variable-temperature x-ray thermal diffuse scattering and inelastic scattering to investigate the lattice dynamics in single crystals of multiferroic CaMn7O12 which undergo a series of orbital and magnetic transitions at low…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
We show that the Franck-Condon Factor (FCF) associated to a transition between initial and final vibrational states in two different potential energy surfaces, having $N$ and $M$ vibrational quanta, respectively, is equivalent to…
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of their properties. In this manuscript, we formulate a unified…
We present a first lattice QCD calculation of the transverse-momentum-dependent wave functions (TMDWFs) of the pion using large-momentum effective theory. Numerical simulations are based on one ensemble with 2+1+1 flavors of highly improved…
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
We present a rigorously formulated, novel operator-based framework that merges ideas from condensed matter physics, continuum mechanics, and quantum-inspired theory to analyze collective virion behavior in complex environments. By modeling…
Heat conduction in dielectric crystals originates from the propagation of atomic vibrations, whose microscopic dynamics is well described by the linearized phonon Boltzmann transport equation. Recently, it was shown that thermal…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…