Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …

Classical molecular dynamics (MD) calculations represent a significant part of the utilization
time of high-performance computing systems. As usual, the efficiency of such calculations is …

The presence of many degenerate d/f orbitals makes polynuclear transition-metal
compounds, such as iron–sulfur clusters in nitrogenase, challenging for state-of-the-art …

High-performance computing, together with a neural network model trained from data
generated with first-principles methods, has greatly boosted applications of ab initio …

We report a new multi-GPU capable ab initio Hartree–Fock/density functional theory
implementation integrated into the open source QUantum Interaction Computational Kernel …

We present an implementation of all-electron density-functional theory for massively parallel
GPU-based platforms, using localized atom-centered basis functions and real-space …

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 …

First‐principles calculations of electronic structure have been one of the most important
classes of supercomputer applications for a long time. In this paper, we consider VASP as a …

We present inq, a new implementation of density functional theory (DFT) and time-
dependent DFT (TDDFT) written from scratch to work on graphic processing units (GPUs) …

The “memory wall” is an architectural property introducing high memory access latency that
can manifest application performance, and this wall becomes even taller in the context of big …