Related papers: A real-space grid implementation of the Projector …

In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…

This paper presents a grid-free simulation algorithm for the fully three-dimensional Vlasov--Poisson system for collisionless electron plasmas. We employ a standard particle method for the numerical approximation of the distribution…

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 introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…

We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…

We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation…

Algebraic multigrid (AMG) coarse spaces are commonly constructed so that they exhibit the so-called weak approximation (WAP) property which is necessary and sufficient condition for uniform two-grid convergence. This paper studies a…

Cartesian-grid methods with Adaptive Mesh Refinement (AMR) are ideally suited for simulating the breaking of waves, the formation of spray, and the entrainment of air around ships. As a result of the cartesian-grid formulation, minimal…

In recent years, parametric representations of point clouds have been widely applied in tasks such as memory-efficient mapping and multi-robot collaboration. Highly adaptive models, like spline surfaces or quadrics, are computationally…

This paper presents an extension of the recently introduced planewave density interpolation (PWDI) method to the electric field integral equation (EFIE) formulation of problems of scattering and radiation by perfect electric conducting…

As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…

A novel method, the Gaussian Integral Method (GIM), is presented for calculating void fractions in Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) simulations. GIM is versatile and applicable to various grid types, including…

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…

We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…

We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…

Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…

We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…

We develop a new, efficient, and accurate method to simulate frequency-domain borehole electromagnetic (EM) measurements acquired in the presence of three-dimensional (3D) variations of the anisotropic subsurface conductivity. The method is…