Related papers: Model density approach to Ewald summations
We discuss the charge distributions across the bulk of a two-dimensional electron gas system which is on an integer or fractional quantum Hall plateau. Our analysis is based on a relation, derived from the long wavelength limit of the bulk…
The two-band Hubbard model is used to analyze a possibility of a non-uniform charge distribution in a strongly correlated electron system with two types of charge carriers. It is demonstrated that in the limit of strong on-site Coulomb…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
In contrast to the commonly used lattice Boltzmann method, off-lattice Boltzmann methods decouple the velocity discretization from the underlying spatial grid, thus allowing for more efficient geometric representations of complex…
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…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
We analyze a realistic microscopic model for electronic scattering with the neutral differential delay equations of motion of point charges of the Wheeler-Feynman electrodynamics. We propose a microscopic model according to the…
An electrohydrodynamic numerical model is used to explore the electrospray emission behavior of both moderate and high electrical conductivity liquids under electrospray conditions. The Volume-of-Fluid method, incorporating a…
An Ewald decomposition of the two-dimensional Yukawa potential and its derivative is presented for both the periodic and the free-space case. These modified Bessel functions of the second kind of zeroth and first degrees are used e.g. when…
The deformation of an initially spherical capsule, freely suspended in simple shear flow, can be computed analytically in the limit of small deformations [D. Barthes-Biesel, J. M. Rallison, The Time-Dependent Deformation of a Capsule Freely…
Diagrammatic summation is a common bottleneck in modern applications of projected entangled-pair states, especially in computing low-energy excitations of a two-dimensional quantum many-body system. To solve this problem, here we extend the…
Finite-size corrections for charged defect supercell calculations typically consist of image-charge and potential alignment corrections. A wide variety of schemes for both corrections have been proposed for decades. Regarding the…
The Bertaut approach associated with charge spreading so as to enhance the rate of convergence of Coulomb series in crystals is extended to the case of an arbitrary multiple spreading with a given initial spreading function. It is shown…
We have investigated the ground state configurations of an equimolar, binary mixture of classical charged particles (with nominal charges $Q_1$ and $Q_2$) that condensate on a neutralizing plane. Using efficient Ewald summation techniques…