The general atomic and molecular electronic structure system (GAMESS): novel methods on novel architectures
The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …
performance codes that are able to take effective and efficient advantage of the most …
Toward an extreme-scale electronic structure system
Electronic structure calculations have the potential to predict key matter transformations for
applications of strategic technological importance, from drug discovery to material science …
applications of strategic technological importance, from drug discovery to material science …
Accelerating coupled-cluster calculations with GPUs: An implementation of the density-fitted CCSD (T) approach for heterogeneous computing architectures using …
D Datta, MS Gordon - Journal of Chemical Theory and …, 2023 - ACS Publications
An algorithm is presented for the coupled-cluster singles, doubles, and perturbative triples
correction [CCSD (T)] method based on the density fitting or the resolution-of-the-identity (RI) …
correction [CCSD (T)] method based on the density fitting or the resolution-of-the-identity (RI) …
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs
In this work, we benchmark several Python routines for time and memory requirements to
identify the optimal choice of the tensor contraction operations available. We scrutinize how …
identify the optimal choice of the tensor contraction operations available. We scrutinize how …
LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism
A portable and performant graphics processing unit (GPU)-accelerated library for electron
repulsion integral (ERI) evaluation, named LibERI, has been developed and implemented …
repulsion integral (ERI) evaluation, named LibERI, has been developed and implemented …
Enabling Fortran standard parallelism in GAMESS for accelerated quantum chemistry calculations
The performance of Fortran 2008 DO CONCURRENT (DC) relative to OpenACC and
OpenMP target offloading (OTO) with different compilers is studied for the GAMESS quantum …
OpenMP target offloading (OTO) with different compilers is studied for the GAMESS quantum …
Runtime performance of a gamess quantum chemistry application offloaded to gpus
Computational chemistry is at the forefront of solving urgent societal problems, such as
polymer upcycling and carbon capture. The complexity of modeling these processes at …
polymer upcycling and carbon capture. The complexity of modeling these processes at …
Special Topic on High Performance Computing in Chemical Physics
TP Straatsma, TL Windus, T Nakajima - The Journal of Chemical …, 2023 - pubs.aip.org
Computational modeling and simulation have become indispensable scientific tools in
virtually all areas of chemical, biomolecular, and materials systems research. Computation …
virtually all areas of chemical, biomolecular, and materials systems research. Computation …