Related papers: Model density approach to Ewald summations
During the last 40 years, Monte Carlo calculations based upon Importance Sampling have matured into the most widely employed method for determinig first principle results in QCD. Nevertheless, Importance Sampling leads to spectacular…
In the Large Hadron Collider, electron clouds have been observed to cause slow beam degradation in the form of beam lifetime reduction and slow emittance growth. We present a method for the simulation of such slow effects with arbitrarily…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
The evaluation of long-range Coulomb interactions is a significant cost in molecular dynamics (MD), even when using Particle Mesh Ewald (PME) or Particle-Particle-Particle-Mesh (PPPM) methods, which rely on Ewald splitting and the fast…
Within the framework of imaginary-time evolution for matrix product states, we introduce a cluster version of the infinite time-evolving block decimation algorithm for simulating quantum many-body systems, addressing the computational…
A new method to calculate level densities for non-interacting Fermions within the constant-spacing model with a finite number of states is developed. We show that asymptotically (for large numbers of particles or holes) the densities have…
A new class of exclusion type processes acting in continuum with synchronous updating is introduced and studied. Ergodic averages of particle velocities are obtained and their connections to other statistical quantities, in particular to…
The consistency of effective models with QCD is investigated through the use of the QCD sum rule. Taking the potential model for the heavy quark system, we apply the method to two phenomenologically successful parameter sets, and obtain the…
Interatomic potentials which accurately describe long-range electrostatics require atom-centred charges. One such method to determine these atom-centred charges from density functional theory (DFT) calculations is the density-derived atomic…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
We carry out the Ewald summation for the Rotne-Prager-Yamakawa mobility tensor, the Oseen mobility tensor and further variations of both, relevant for the hydrodynamic interactions in colloidal suspensions, where all interacting particles…
We examine the accuracy of an intrinsically one-dimensional quantum electrodynamics to predict accurately the forces and charges of a three-dimensional system that has a high degree of symmetry and therefore depends effectively only on a…
It is shown that the continuum level density (CLD) at unbound energies can be calculated with the complex scaling method (CSM), in which the energy spectra of bound states, resonances and continuum states are obtained in terms of $L^2$…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
We show that the concept of umklapp-scattering driven instabilities in one-dimensional systems can be generalized to arbitrary multiple umklapp-scattering processes at commensurate fillings given that the system has sufficiently longer…
The lattice field theory approach to the statistical mechanics of a classical Coulomb gas [R. Coalson and A. Duncan, J. Chem. Phys. 97,5653(1992)] is generalized to include charged polymer chains. Saddle-point analysis is done on the…
The existence of several 2D materials with heavy atoms in their composition has been recently demonstrated. The electronic and optical properties of these materials can be accurately computed with numerically intensive density functional…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
A recent proposal (see quant-ph/9803068) to simulate semiclassical corrections to classical dynamics by suitable classical stochastic fluctuations is applied to the specific instance of charged beam dynamics in particle accelerators. The…