Variational derivation and extensions of distributed approximating functionals |
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| Authors: | D. K. Hoffman T. L. Marchioro II Mark Arnold Youhong Huang Wei Zhu Donald J. Kouri |
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| Affiliation: | (1) Department of Chemistry and Ames Laboratory, Iowa State University, 50011 Ames, Iowa, USA;(2) Ames Laboratory, 124 Wilhelm Hall, 50011 Ames, Iowa, USA;(3) Department of Mathematics, University of Arkansas, AR 72701, Fayetteville, USA;(4) Department of Chemistry and Department of Physics, University of Houston, 77204-5641 Texas, Houston, USA |
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| Abstract: | Summary Extensions of the "Distributed Approximating Functional (DAF) approach to approximating functions and their derivatives are given. The method, although inherently approximate, can be made arbitrarily accurate, numerically stable, and computationally efficient by appropriate choice of parameters. It also provides approximate representations of quantum operators which are analytic and which can be accurate. Differences between the DAFs and more standard basis set approaches are discussed in order to clarify the properties of the DAFs. Some illustrative examples are given.Supported in part under National Science Foundation Grant CHE92-01967.The Ames Laboratory is operated for the Department of Energy by Iowa State University under Contract No 2-7405-ENG82.Supported under National Science Foundation Grants CHE-8907429 and CHE-9403416.Supported under R.A. Welch Foundation Grant E-0608.Supported under National Science Foundation Grants CHE-8907429 and CHE-9403416. |
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