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Self-​Attractive Hartree partitioning for density-​based embedding

de Silva, Piotr and Van Voorhis, Troy A. and Zhu, Tianyu (2019) Self-​Attractive Hartree partitioning for density-​based embedding. In: 257th ACS National Meeting & Exposition, 31 March-4 April 2019, Orlando, FL.

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In the Self-​Attractive Hartree (SAH) decompn. scheme electron d. is partitioned into smooth fragments that are localized in space. This is achieved by solving a set of coupled Kohn-​Sham-​like equations. The effective potential contains a self-​attractive term which drives the electron localization and a global potential enforcing the total d. constraint. The solns. of SAH equations are by construction v-​representable and correspond well with chem. intuition about bonding patterns in mols. The properties of SAH fragments make them an attractive basis for development of subsystem and embedding electronic structure methods. We will present recent applications within the many-​pair expansion (MPE) method and discuss possible extensions.

Item Type:Conference or Workshop Item (Paper)
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URLURL TypeDescription Website
de Silva, Piotr0000-0002-4985-7350
Zhu, Tianyu0000-0003-2061-3237
Additional Information:© 2019 American Chemical Society.
Record Number:CaltechAUTHORS:20190830-090106484
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:98362
Deposited By: Tony Diaz
Deposited On:30 Aug 2019 16:06
Last Modified:11 Nov 2020 00:25

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