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A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
The gradual decommissioning of fossil fuel-driven power plants, that traditionally provide most operational flexibility in power systems, has led to more frequent grid stability issues. To compensate for the lack of flexible resources,…
We present a direct Poisson solver for massively parallel simulations on three-dimensional Cartesian grids with non-uniform spacing. The method uses a tensor-based formulation in which the operator is diagonalized numerically along two…
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…
With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…
Elliptic Partial Differential Equations (PDEs) play a central role in computing the equilibrium conditions of physical problems (heat, gravitation, electrostatics, etc.). Efficient solutions to elliptic PDEs are also relevant to computer…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
Rigorous coupled-wave analysis (RCWA) is a very effective tool for the studying optical properties of multilayered vertically invariant periodic structures. However, it fails to deal with arrays of small particles because of high gradients…
In this paper, we develop a computational multiscale to solve the parabolic wave approximation with heterogeneous and variable media. Parabolic wave approximation is a technique to approximate the full wave equation. One benefit of the…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
We evaluate an efficient overset grid method for two-dimensional and three-dimensional particulate flows for small numbers of particles at finite Reynolds number. The rigid particles are discretised using moving overset grids overlaid on a…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
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…
With the rapid advancement of graphical processing units, Physics-Informed Neural Networks (PINNs) are emerging as a promising tool for solving partial differential equations (PDEs). However, PINNs are not well suited for solving PDEs with…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
In recent years new application areas have emerged in which one aims to capture the geometry of objects by means of three-dimensional point clouds. Often the obtained data consist of a dense sampling of the object's surface, containing many…