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Title: Special Topic on High Performance Computing in Chemical Physics

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/5.0185894 · OSTI ID:2251602
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS); University of Alabama, Tuscaloosa, AL (United States)
  2. Iowa State University, Ames, IA (United States); Ames Laboratory (AMES), Ames, IA (United States). Chemical and Biological Sciences Division
  3. RIKEN Center for Computational Science, Kobe (Japan)
+ Show Author Affiliations

Computational modeling and simulation have become indispensable scientific tools in virtually all areas of chemical, biomolecular, and materials systems research. Computation can provide unique and detailed atomic level information that is difficult or impossible to obtain through analytical theories and experimental investigations. In addition, recent advances in micro-electronics have resulted in computer architectures with unprecedented computational capabilities, from the largest supercomputers to common desktop computers. In conclusion, combined with the development of new computational domain science methodologies and novel programming models and techniques, this has resulted in modeling and simulation resources capable of providing results at or better than experimental chemical accuracy and for systems in increasingly realistic chemical environments.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC05-00OR22725; AC02-07CH11358
OSTI ID:
2251602
Alternate ID(s):
OSTI ID: 2305642
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 159; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (24)

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method journal April 2023
Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach journal January 2023
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory journal June 2023
Lightweight lattice Boltzmann journal March 2023
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation journal February 2023
An exa-scale high-performance molecular dynamics simulation program: MODYLAS journal May 2023
Exascale applications: skin in the game
  • Alexander, Francis; Almgren, Ann; Bell, John
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 378, Issue 2166 https://doi.org/10.1098/rsta.2019.0056
journal January 2020
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures journal July 2023
Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations journal February 2023
Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation journal April 2023
Theoretical insights into the support effect on the NO activation over platinum-group metal catalysts journal April 2023
Accelerating the density-functional tight-binding method using graphical processing units journal February 2023
TAMM: Tensor algebra for many-body methods journal July 2023
Introducing MPEC: Massively parallel electron correlation journal February 2023
GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code journal May 2023
Real-space solution to the electronic structure problem for nearly a million electrons journal June 2023
Complexity reduction in density functional theory: Locality in space and energy journal April 2023
Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins journal July 2023
PluginPlay: Enabling exascale scientific software one module at a time journal May 2023
TREXIO: A file format and library for quantum chemistry journal May 2023
Toward an extreme-scale electronic structure system journal July 2023
Multi-level parallelization of quantum-chemical calculations journal April 2023
Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations journal April 2023
High-performance strategies for the recent MRSF-TDDFT in GAMESS journal May 2023

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