相关论文: Singles correlation energy contributions in solids

In this paper the development of a physically consistent phase-field theory of solidification shrinkage is presented. The coarse-grained hydrodynamic equations are derived directly from the N-body Hamiltonian equations in the framework of…

Phase field crystal (PFC) theory, extensively used for modelling the structure of solids, can be derived from dynamical density functional theory (DDFT) via a sequence of approximations. Standard derivations neglect a term of form…

A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…

The consistency condition is tested within the particle-particle random-phase approximation (RPA), renormalized RPA (RRPA) and the self-consistent RPA (SCRPA) making use of the Richardson model of pairing. The two-particle separation energy…

Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…

We study the Langevin dynamics of a heteropolymer by means of a mode-coupling approximation scheme, giving rise to a set of coupled integro-differential equations relating the response and correlation functions. The analysis shows that…

In this paper we analyze the dynamics of single-excitation states, which model the scattering of a single photon from multiple two level atoms. For short times and weak atom-field couplings we show that the atomic amplitudes are given by a…

In nonequilibrium systems with uncoupled currents, the thermodynamic affinity determines the direction of currents, quantifies dissipation, and constrains current fluctuations. However, these properties of the thermodynamic affinity do not…

In this work, we establish a general theory of phase transitions and quantum entanglement in the equilibrium state at arbitrary temperatures. First, we derived a set of universal functional relations between the matrix elements of two-body…

The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious information towards its understanding and control. Unfortunately,…

The question of the local stability of the (replica-symmetric) amorphous solid state is addressed for a class of systems undergoing a continuous liquid to amorphous-solid phase transition driven by the effect of random constraints. The…

Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…

We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…

We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…

We study a model describing the slow flow of a fluid through a deformable, porous, elastic solid undergoing small deformations. The stress-strain relationship of the solid incorporates nonlinear effects, formulated as a perturbation of the…

The single-particle density is the most basic quantity that can be calculated from a given many-body wave function. It provides the probability to find a particle at a given position when the average over many realizations of an experiment…

The ground states of the homogeneous electron gas and the homogeneous electron liquid are cornerstones in quantum physics and chemistry. They are archetypal systems in the regime of slowly varying densities in which the exchange-correlation…

A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…

The density correlations of some singular Fermi liquids with anomalous properties such as resistivity varying linearly with T at low temperatures, a $T \log T$ contribution to the entropy and thermopower, etc., are expected to be quite…