Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory.

Autor: Andrade X; Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, United States., Pemmaraju CD; Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Kartsev A; Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Xiao J; Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Lindenberg A; Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Rajpurohit S; The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Tan LZ; The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Ogitsu T; Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, United States., Correa AA; Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, United States.
Jazyk: angličtina
Zdroj: Journal of chemical theory and computation [J Chem Theory Comput] 2021 Dec 14; Vol. 17 (12), pp. 7447-7467. Date of Electronic Publication: 2021 Nov 02.
DOI: 10.1021/acs.jctc.1c00562
Abstrakt: 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). Besides GPU support, inq makes use of modern code design features and takes advantage of newly available hardware. By designing the code around algorithms, rather than against specific implementations and numerical libraries, we aim to provide a concise and modular code. The result is a fairly complete DFT/TDDFT implementation in roughly 12 000 lines of open-source C++ code representing a modular platform for community-driven application development on emerging high-performance computing architectures.
Databáze: MEDLINE
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