相关论文: Physical meaning of the Ewald sum method

A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…

We present a new dynamical approach for measuring the temperature of a Hamiltonian dynamical system in the micro canonical ensemble of thermodynamics. We show that under the hypothesis of ergodicity the temperature can be computed as a…

In electromagnetic statics, the standard procedure to determine the electric scalar potential or magnetic vector potential in a bounded space is to solve Poisson's equation subject to certain boundary conditions. On the other hand, as a…

Using an example of a mixed discrete-continuum representation of charges under the periodic boundary condition, we show that the exact pairwise form of the Ewald sum, which is well-defined even if the system is non-neutral, provides a…

When the energy content of a resonant mode of a crystalline solid in thermodynamic equilibrium is directly measured, assuming that quantum effects can be neglected it coincides with temperature except for a proportionality factor. This is…

A simple method for determining the thermal component of the EOS of solids under high pressure is proposed.Application to the interior of the Earth gives results in agreement with recent geophysical data.

A method is presented that allows to combine the effective potential between two nano crystals, the potential of mean force (PMF), as obtained from all-atomistic Molecular Dynamics simulations with perturbation theory. In this way, a…

Being exact at both short- and long-time limits, the Gaussian approximation is widely used to calculate neutron incoherent inelastic scattering functions in liquids. However, to overcome a few numerical difficulties, extra physical…

It has been argued that the existence of a zero-point length is the hallmark of quantum gravity. In this letter we suggest a thermal mechanism whereby this quantum of length arises in flat, Euclidean spacetime $\mathbb{R}^d$. For this we…

The semiclassical Euclidean path integral method is applied to compute the low temperature quantum decay rate for a particle placed in the metastable minimum of a cubic potential in a {\it finite} time theory. The classical path, which…

We propose a numerical technique to compute the equilibrium free energy of glasses that cannot be prepared quasi-reversibly. For such systems, standard techniques for estimating the free energy by extrapolation, cannot be used. Instead, we…

The present work is a theoretical/computer simulation study aimed at investigating the dependence of the w value in air on the initial energy of the ionizing electrons. The current assumption of a constant w value underpins the accurate…

We present a spectrally accurate method for the rapid evaluation of free-space Stokes potentials, i.e. sums involving a large number of free space Green's functions. We consider sums involving stokeslets, stresslets and rotlets that appear…

Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential…

We describe the method allowing quantitative interpretation of absorptive images of mixtures of BEC and thermal atoms which reduces possible systematic errors associated with evaluation of the contribution of each fraction. By using known…

We present an alternative way to calculate the screening of the static potential between two charges in (non)abelian gauge theories at high temperatures. Instead of a loop expansion of a gauge boson self-energy, we evaluate the energy shift…

The ab initio theory of electronic excitations in atomically thin [quasi-two-dimensional (Q2D)] crystals presents extra challenges in comparison to both the bulk and purely 2D cases. We argue that the conventionally used energy-loss…

In this manuscript, we present another new thermal scalar and vector gauge potentials implemented by the quantum Boltzmann equation, which originates from the interaction of conduction electrons and phonons. To accomplish this task, we…

Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Waller Factor (DWF). We generalize this result to the crystal…

Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the…