High-throughput and data mining with ab initio methods
Abstract
Accurate ab initio methods for performing quantum mechanical calculations have been available for many years, but their speed, complexity and instability have generally constrained researchers to studying only a few systems at a time. However, advances in computer speed and ab initio algorithms have now created fast and robust codes, where large numbers of calculations can be performed automatically, making it possible to do high-throughput ab...
Paper Details
Title
High-throughput and data mining with ab initio methods
Published Date
Dec 18, 2004
Volume
16
Issue
1
Pages
296 - 301
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