相关论文: Wave theory of lattice dynamics

Traditional theories of interfacial heat transfer by atomic vibrations, also known as phonons, do not explain how vibrational mode interactions contribute to interface conductance. Traditional methods also use the concept of phonons as…

We study a system of electrons on a one-dimensional lattice, interacting through the long range Coulomb forces, by means of a variational technique which is the strong coupling analog of the Gutzwiller approach. The problem is thus the…

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…

We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…

The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

A consistent combination of covariant density functional theory (CDFT) and Landau-Migdal Theory of Finite Fermi Systems (TFFS) is presented. Both methods are in principle exact, but Landau-Migdal theory cannot describe ground state…

We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…

The classical Density Functional Theory (DFT) is introduced as an application of entropic inference for inhomogeneous fluids at thermal equilibrium. It is shown that entropic inference reproduces the variational principle of DFT when…

We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove…

Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…

We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the \textit{ab…

In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange-correlation…

In this letter, a multi-wave quasi-resonance framework is established to analyze energy diffusion in classical lattices, uncovering that it is fundamentally determined by the characteristics of eigenmodes. Namely, based on the presence and…

Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…

A thermal model of kinetic friction is assigned to a classical loaded particle moving on a fluctuating smooth surface. A sinusoidal wave resembles surface fluctuations with a relaxation time. The Hamiltonian is approximated to the mean…

Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…

We show how nuclear effective field theory (EFT) and ab initio nuclear-structure methods can turn input from lattice quantum chromodynamics (LQCD) into predictions for the properties of nuclei. We argue that pionless EFT is the appropriate…