Auxiliary Basis Sets for Grid-Free Density Functional Theory
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Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.
For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.
The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
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The Department of Chemistry was founded in 1880.
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1880-present
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- College of Liberal Arts and Sciences (parent college)
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Abstract
Density functional theory(DFT) has gained popularity because it can frequently give accurate energies and geometries. The evaluation of DFT integrals in a fully analytical manner is generally impossible; thus, most implementations use numerical quadrature over grid points. The grid-free approaches were developed as a viable alternative based upon the resolution of the identity (RI). Of particular concern is the convergence of the RI with respect to basis set in the grid-free approach. Conventional atomic basis sets are inadequate for fitting the RI, particularly for gradient corrected functionals [J. Chem. Phys. 108, 9959 (1998)]. The focus of this work is on implementation of and selection of auxiliary basis sets. Auxiliary basis sets of varying sizes are studied and those with sufficient flexibility are found to adequately represent the RI.
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The following article appeared in Journal of Chemical Physics 112 (2000): 10738, and may be found at doi:10.1063/1.481763.