相关论文: Physical meaning of the Ewald sum method

A two-dimensional dust crystal levitated in the sheath of a modified Gaseous Electronics Conference (GEC) reference cell is manipulated by heating or cooling the lower electrode. The dust charge is obtained by measuring global…

We compute the ground state energy of two atoms in a one-dimensional geometry of a harmonic optical trap. We obtain a dependence of the energy on a one-dimensional scattering length, which corresponds to various strengths of the interaction…

The Ehrenfest equation is derived rigorously for the case when an 'effective' volume V* = AV of the strained solids is a continuous function of the temperature. The Ehrenfest equation for strained solids is generalized to an arbitrary…

Within the framework of the local-equilibrium approach, the equilibrium and nonequilibrium properties relevant to the hydrodynamics of the perfect hard-sphere crystal are obtained with molecular dynamics simulations using the Helfand…

We consider periodic energy problems in Euclidean space with a special emphasis on long-range potentials that cannot be defined through the usual infinite sum. One of our main results builds on more recent developments of Ewald summation to…

We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…

We discuss some controverted aspects of the evaluation of the thermal energy of a scalar field in a one-dimensional compact space. The calculations are carried out using a generalised zeta function approach.

Heat fluctuations over a time \tau in a non-equilibrium stationary state and in a transient state are studied for a simple system with deterministic and stochastic components: a Brownian particle dragged through a fluid by a harmonic…

In this paper we study a general theoretical framework which allows to approximate the real space Ewald sum by means of effective force shifted screened potentials, together with a self term. Using this strategy it is possible to generalize…

We use general concepts of statistical mechanics to compute the quantum frictional force on an atom moving at constant velocity above a planar surface. We derive the zero-temperature frictional force using a non-equilibrium…

We study the computation of equilibrium points of electrostatic potentials: locations in space where the electrostatic force arising from a collection of charged particles vanishes. This is a novel scenario of optimization in which…

More than 80 years ago, Born-Infeld electrodynamics was proposed in order to remove the point charge singularity in Maxwell electrodynamics. In this work, after a brief introduction to Lagrangian formulation of Abelian Born-Infeld model in…

A thermal Finite Energy QCD Sum Rule is used to determine the temperature behaviour of the $\omega \rho \pi$ strong coupling. This coupling decreases with increasing $T$ and vanishes at the critical temperature, a likely signal for quark…

The method of QCD sum rules at finite temperature is reviewed, with emphasis on recent results. These include predictions for the survival of charmonium and bottonium states, at and beyond the critical temperature for de-confinement, as…

Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…

The equations of the temperature-accelerated molecular dynamics (TAMD) method for the calculations of free energies and partition functions are analyzed. Specifically, the exponential convergence of the law of these stochastic processes is…

Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. This interface potential drop is a thermodynamic…

The electrocaloric effect (ECE) in BaTiO3 is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30--900 K) and external…

We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged systems. Building on the recently introduced ESP framework,…

In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…