Special Topic on High Performance Computing in Chemical Physics

被引:0
|
作者
Straatsma, Tjerk P. [1 ,2 ]
Windus, Theresa L. [3 ,4 ]
Nakajima, Takahito [5 ]
机构
[1] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA
[2] Univ Alabama, Dept Chem & Biochem, Tuscaloosa, AL 35487 USA
[3] Iowa State Univ, Dept Chem, Ames, IA 50011 USA
[4] Ames Natl Lab, Chem & Biol Sci Div, Ames, IA 50011 USA
[5] RIKEN, Ctr Computat Sci, Kobe, Hyogo 6500047, Japan
来源
JOURNAL OF CHEMICAL PHYSICS | 2023年 / 159卷 / 21期
关键词
All Open Access; Bronze;
D O I
10.1063/5.0185894
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. 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.
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页数:2
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