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Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for performing multireference wave function method localized…
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…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
This work presents a novel three-dimensional Crack Element Method (CEM) designed to model transient dynamic crack propagation in quasi-brittle materials efficiently. CEM introduces an advanced element-splitting algorithm that enables…
Coarse grid projection (CGP) is a multiresolution technique for accelerating numerical calculations associated with a set of nonlinear evolutionary equations along with the stiff Poisson equations. In this article we use CGP for the first…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at…
The solution of the Poisson equation is a ubiquitous problem in computational astrophysics. Most notably, the treatment of self-gravitating flows involves the Poisson equation for the gravitational field. In hydrodynamics codes using…
We construct a pseudospectral method for the solution of time-dependent, non-linear partial differential equations on a three-dimensional spherical shell. The problem we address is the treatment of tensor fields on the sphere. As a test…
We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU…
The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a selfconsistent field (SCF) solution of large eigenvalue…
We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available…
Parameter extension simulation (PES) as a mathematical method for simulating turbulent flows has been proposed in the study. It is defined as a calculation of the turbulent flow for the desired parameter values with the help of a reference…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
There are two popular ways to speed up simulations of planet formation via increasing the collision probability: ({\it i}) confine motion to 2D, ({\it ii}) artificially enhance the physical radii of the bodies by an expansion factor. In…
With large-scale Integral Field Spectroscopy (IFS) surveys of thousands of galaxies currently under-way or planned, the astronomical community is in need of methods, techniques and tools that will allow the analysis of huge amounts of data.…
Restricted solid on solid surface growth models can be mapped onto binary lattice gases. We show that efficient simulation algorithms can be realized on GPUs either by CUDA or by OpenCL programming. We consider a deposition/evaporation…