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- W1579808218 endingPage "146" @default.
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- W1579808218 abstract "The advent of supercomputers has had a profound influence on the development of computational chemistry in the last decade. Any increase in computing power from a given level will, of course, increase the range and size of problems that can be studied, but the influence of supercomputers goes much deeper than this. The need to develop new algorithms to exploit supercomputers fully affects formal mathematical aspects of computational chemistry methodology, while in some areas the ability to perform calculations at new levels of accuracy or on new chemical systems can alter entire computational chemistry strategies. In the present review, our goal is to show how the supercomputers produced by Cray Research, Inc. (CRI) have influenced two areas of computational chemistry—molecular electronic structure and dynamics calculations. We shall discuss aspects of performance and programming for a range of Cray computers, and show how these factors have influenced the methodology and implementation in these The views, opinions, and/or findings contained in this article are those of the authors and should not be construed as an official NASA position, policy, or decision, unless so designated by other documentation. areas. We shall also discuss how the results obtained from calculations have in turn influenced the philosophy behind the calculations." @default.
- W1579808218 created "2016-06-24" @default.
- W1579808218 creator A5015485316 @default.
- W1579808218 creator A5035549040 @default.
- W1579808218 creator A5059991569 @default.
- W1579808218 date "1990-01-01" @default.
- W1579808218 modified "2023-09-26" @default.
- W1579808218 title "Chemical Calculations on Cray Computers" @default.
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