Related papers: M-SPARC: MATLAB-Simulation Package for Ab-initio R…
We present a software package DiracQ, for use in quantum many-body Physics. It is designed for helping with typical algebraic manipulations that arise in quantum Condensed Matter Physics and Nuclear Physics problems, and also in some…
In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by…
Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in deep-learning density functional theory (DFT) Hamiltonian…
We show how to simulate numerically both the evolution of 1D quantum systems under dissipation as well as in thermal equilibrium. The method applies to both finite and inhomogeneous systems and it is based on two ideas: (a) a representation…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
This work presents a highly optimized computational framework for the Discrete Dipole Approximation, a numerical method for calculating the optical properties associated with a target of arbitrary geometry that is widely used in…
MCPlas is introduced as a powerful tool for automated fluid model generation with application to the analysis of dielectric barrier discharges operating in different regimes. MCPlas consists of a number of…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Meshless methods are often used in numerical simulations of systems of partial differential equations (PDEs), particularly those which involve complex geometries or free surfaces. Here we present a novel compact scheme based on the local…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
Optical metasurfaces are planar substrates with custom-designed, nanoscale features that selectively modulate incident light with respect to direction, wavelength, and polarization. When coupled with photodetectors and appropriate…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
We present the SpinParser open-source software [ https://github.com/fbuessen/SpinParser ]. The software is designed to perform pseudofermion functional renormalization group (pf-FRG) calculations for frustrated quantum magnets in two and…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
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…
The inherent complexity of boundary plasma, characterized by multi-scale and multi-physics challenges, has historically restricted high-fidelity simulations to scientific research due to their intensive computational demands. Consequently,…
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…
In Data Assimilation, observations are fused with simulations to obtain an accurate estimate of the state and parameters for a given physical system. Combining data with a model, however, while accurately estimating uncertainty, is…
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…