相关论文: Direct Summation of the Madelung Constant using Ax…
A new method of computing the Madelung constants for hypercubic crystal structures in any dimension $n\geq 2$ is given. It is shown for $n\geq 3$ that the Madelung constant may be obtained in a simple, efficient and unambiguous way as the…
The Coulomb potential at an interior ion in a finite crystal of size $p$ is given by a linear superposition of contributions from displacement vectors ${\mathbf r}=(x,y,z)$ to its neighbors. This additive structure underlies universal…
A new series representation of the Madelung constant is given. We represent Madelung constant as a sum of an exact term plus an exponentially fast converging series. The remarkable result is that even if the series part is discarded, one…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…
We study convergence of 3D lattice sums via expanding spheres. It is well-known that, in contrast to summation via expanding cubes, the expanding spheres method may lead to formally divergent series (this will be so e.g. for the classical…
In this work we demonstrate the robustness of a real-space approach for the treatment of infinite systems described with periodic boundary conditions that we have recently proposed [J. Phys. Chem. Lett. 17, 7090]. In our approach we extract…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…
The evaluation of the interaction between objects arranged on a lattice requires the computation of lattice sums. A scenario frequently encountered are systems governed by the Helmholtz equation in the context of electromagnetic scattering…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
A fast, parallel algorithm for distant-dependent calculation and simulation of crystal properties is presented along with speedup results and methods of application. An illustrative example is used to compute the Lennard-Jones lattice…
Lattice simulations are an important class of problems in crystalline solids, surface science, alloys, adsorption, absorption, separation, catalysis, to name a few. We describe a fast computational method for performing lattice…
Lattice NRQCD with leading finite lattice spacing errors removed is used to calculate decay constants of mesons made up of heavy quarks. Quenched simulations are done with a tadpole improved gauge action containing plaquette and six-link…
We present a sum-rule extraction of the decay constants of the D, Ds, B, and Bs mesons from the two-point correlator of heavy-light pseudoscalar currents [1]. Our main emphasis is laid on the control over the uncertainties in the decay…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
We revisit the sum-rule extraction of the decay constants of the D, Ds, B, and Bs mesons from the two-point correlator of heavy-light pseudoscalar currents. We use the operator product expansion for this correlator expressed in terms of the…
Lattice sums of cuboidal lattices, which connect the face-centered with the mean-centered and the body-centered cubic lattices through parameter dependent lattice vectors, are evaluated by decomposing them into two separate lattice sums…
Lattices in three dimensions are oft studied from the ``reciprocal space'' perspective of diffraction. Today, the full lattice of a crystal can often be inferred from direct-space information about three sets of non-parallel lattice planes.…
We sketch a recent sum-rule extraction of the decay constants of the heavy pseudoscalar mesons D, D_s, B, and B_s from the two-point correlator of heavy-light pseudoscalar currents [1]. Our main emphasis lies on the control over all the…
A visible improvement of the QCD sum-rule framework, achieved only recently by a slightly more sophisticated consideration of the hadron excitations and continuum, is applied to the extraction of the decay constants of heavy-light…
We present Monte Carlo estimates for site and bond percolation thresholds in simple hypercubic lattices with 4 to 13 dimensions. For d<6 they are preliminary, for d >= 6 they are between 20 to 10^4 times more precise than the best previous…