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Balancing the description of subsystems in wavefunction-in-DFT and DFT-in-lower embedding

Welborn, Matthew and Manby, Frederick R. and Miller, Thomas F. (2019) Balancing the description of subsystems in wavefunction-in-DFT and DFT-in-lower embedding. In: 257th ACS National Meeting & Exposition, 31 March - 4 April 2019, Orlando, FL.

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Embedding methods rely on a careful balance between the description high- and low-level regions. I will discuss this issue in the context of wavefunction-in-DFT and DFT-in-lower embedding. First, for the case of projection-based wavefunction-in-DFT, the nature of the localized orbitals used to partition the wavefunction and DFT regions can change dramatically across a reaction coordinate. This can lead to qual. different embedded orbitals between geometries, resulting in unphys. cusps and even discontinuities in the potential energy surface. I present an even-handed framework for localized orbital partitioning that ensures that the span of the embedded orbitals is invariant throughout a geometry coordinate. Second, for the case of embedded mean field theory, I discuss cases where large errors manifest due to basis set superposition error or collapse of the SCF procedure. A d. matrix constraint formalism is introduced to correct these errors in a black-box manner.

Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription Website
Welborn, Matthew0000-0001-8659-6535
Manby, Frederick R.0000-0001-7611-714X
Miller, Thomas F.0000-0002-1882-5380
Additional Information:© 2019 American Chemical Society.
Record Number:CaltechAUTHORS:20190325-092917747
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:94106
Deposited By: Tony Diaz
Deposited On:25 Mar 2019 16:48
Last Modified:14 Dec 2019 00:21

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