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Methods for GVB and Extended Wavefunctions and for DFT

Goddard, William A., III (2021) Methods for GVB and Extended Wavefunctions and for DFT. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 1033-1048. ISBN 978-3-030-18777-4.

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Initially, my goal as a GS was to extract from QM unique new concepts into how chemical bonding determines the remarkable varieties of structures, properties, and reactivity. However the new GVB wave functions required more sophisticated methods to optimize the wave functions. We describe here some of these advances.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.
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Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210127-080636206
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107759
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 18:05
Last Modified:16 Nov 2021 19:06

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