Related papers: Extending GPU-Accelerated Gaussian Integrals in th…

We present an approach to molecular-dynamics simulations of ferrofluids on graphics processing units (GPUs). Our numerical scheme is based on a GPU-oriented modification of the Barnes-Hut (BH) algorithm designed to increase the parallelism…

In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…

We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electronic wave function by solving the Kohn-Sham equations…

Effective Hamiltonian calculations for large quantum systems can be both analytically intractable and numerically expensive using standard techniques. In this manuscript, we present numerical techniques inspired by Nonperturbative…

We present an alternative GPU acceleration for plane waves pseudopotentials electronic structure codes designed for systems that have small unit cells but require a large number of k points to sample the Brillouin zone as happens, for…

The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…

Finite element simulations play a critical role in a wide range of applications, from automotive design to tsunami modeling and computational electromagnetics. Performing these simulations efficiently at the high resolutions needed for…

In the next decade, the demands for computing in large scientific experiments are expected to grow tremendously. During the same time period, CPU performance increases will be limited. At the CERN Large Hadron Collider (LHC), these two…

We introduce a GPU-accelerated implementation of time-dependent density functional theory with the minimal auxiliary basis approach (TDDFT-risp) in GPU4PySCF, together with large system demonstrations carried out using the Tamm--Dancoff…

We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…

The Kernel Polynomial Method (KPM) is one of the fast diagonalization methods used for simulations of quantum systems in research fields of condensed matter physics and chemistry. The algorithm has a difficulty to be parallelized on a…

With the recent proliferation of heterogeneous, GPU-accelerated supercomputers, high-order computational fluid dynamics (CFD) simulations of complex, turbulent flows are more accessible than ever. To leverage the computing power of these…

Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…

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…

Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenomena. Both machine learning potentials and enhanced sampling…

This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics Processing Units (GPUs). The algorithm is especially…

Density functional theory (DFT) is probably the most promising approach for quantum chemistry calculations considering its good balance between calculations precision and speed. In recent years, several neural network-based functionals have…

The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

The accuracy of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be systematically improved with better trial states. Using multi-Slater determinant trial states, ph-AFQMC has the potential to faithfully treat strongly…