Related papers: Timesaving Double-Grid Method for Real-Space Elect…
We report a new particle in cell (PIC) method based on the semi-implicit approach. The novelty of the new method is that unlike any of its semi-implicit predecessors at the same time retains the explicit computational cycle and conserves…
Dualities have been known to map space trusses and plate structures to each other since the 1980-s. Yet the computational similarity of the two has not been used to solve the unfamiliar plate structure with the methods of the well known…
Electromagnetic particle-in-cell (PIC) codes are widely used to perform computer simulations of a variety of physical systems, including fusion plasmas, astrophysical plasmas, plasma wakefield particle accelerators, and secondary photon…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
In this paper, we introduce and discuss an exactly energy-conserving Particle-in-Cell method for arbitrary curvilinear coordinates. The flexibility provided by curvilinear coordinates enables the study of plasmas in complex-shaped domains…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Binding processes are difficult to sample with molecular-dynamics (MD) simulations. In particular, the state space exploration is often incomplete. Evaluating the molecular interaction energy on a grid circumvents this problem but is…
In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality approaches yields three algorithms for computing the ground…
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
Hybrid stochastic differential equations are a useful tool to model continuously varying stochastic systems which are modulated by a random environment that may depend on the system state itself. In this paper, we establish the pathwise…
Different numerical approaches for the stray-field calculation in the context of micromagnetic simulations are investigated. We compare finite difference based fast Fourier transform methods, tensor grid methods and the finite-element…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
We present a simple and effective multigrid-based Poisson solver of second-order accuracy in both gravitational potential and forces in terms of the one, two and infinity norms. The method is especially suitable for numerical simulations…
We introduce a new real space super cell approximation method for treating the electronic states of disordered systems. This method is general and allows both randomness in the on-site energies and in the hopping integrals. In the special…
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…