Polarizable Density Embedding

A Solution to the Electron Spill-Out Problem in Multiscale Modeling

Peter Reinholdt, Jacob Kongsted, Jógvan Magnus Haugaard Olsen

Research output: Contribution to journalLetterResearchpeer-review

Abstract

We analyze the performance of the polarizable density embedding (PDE) model-a new multiscale computational approach designed for prediction and rationalization of general molecular properties of large and complex systems. We showcase how the PDE model very effectively handles the use of large and diffuse basis sets that are otherwise questionable-due to electron spill-out effects-in standard embedding models. Based on our analysis, we find the PDE model to be robust and much more systematic than less sophisticated focused embedding models, and thus outline the PDE model as a very efficient and accurate approach to describe the electronic structure of ground and excited states as well as molecular properties of complex, heterogeneous systems.

Original languageEnglish
JournalThe Journal of Physical Chemistry Letters
Volume8
Issue number23
Pages (from-to)5949-5958
ISSN1948-7185
DOIs
Publication statusPublished - 2017

Fingerprint

Hazardous materials spills
embedding
Electrons
electrons
molecular properties
complex systems
Excited states
Ground state
Electronic structure
Large scale systems
electronic structure
ground state
predictions
excitation

Cite this

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title = "Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling",
abstract = "We analyze the performance of the polarizable density embedding (PDE) model-a new multiscale computational approach designed for prediction and rationalization of general molecular properties of large and complex systems. We showcase how the PDE model very effectively handles the use of large and diffuse basis sets that are otherwise questionable-due to electron spill-out effects-in standard embedding models. Based on our analysis, we find the PDE model to be robust and much more systematic than less sophisticated focused embedding models, and thus outline the PDE model as a very efficient and accurate approach to describe the electronic structure of ground and excited states as well as molecular properties of complex, heterogeneous systems.",
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Polarizable Density Embedding : A Solution to the Electron Spill-Out Problem in Multiscale Modeling. / Reinholdt, Peter; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard.

In: The Journal of Physical Chemistry Letters, Vol. 8, No. 23, 2017, p. 5949-5958.

Research output: Contribution to journalLetterResearchpeer-review

TY - JOUR

T1 - Polarizable Density Embedding

T2 - A Solution to the Electron Spill-Out Problem in Multiscale Modeling

AU - Reinholdt, Peter

AU - Kongsted, Jacob

AU - Olsen, Jógvan Magnus Haugaard

PY - 2017

Y1 - 2017

N2 - We analyze the performance of the polarizable density embedding (PDE) model-a new multiscale computational approach designed for prediction and rationalization of general molecular properties of large and complex systems. We showcase how the PDE model very effectively handles the use of large and diffuse basis sets that are otherwise questionable-due to electron spill-out effects-in standard embedding models. Based on our analysis, we find the PDE model to be robust and much more systematic than less sophisticated focused embedding models, and thus outline the PDE model as a very efficient and accurate approach to describe the electronic structure of ground and excited states as well as molecular properties of complex, heterogeneous systems.

AB - We analyze the performance of the polarizable density embedding (PDE) model-a new multiscale computational approach designed for prediction and rationalization of general molecular properties of large and complex systems. We showcase how the PDE model very effectively handles the use of large and diffuse basis sets that are otherwise questionable-due to electron spill-out effects-in standard embedding models. Based on our analysis, we find the PDE model to be robust and much more systematic than less sophisticated focused embedding models, and thus outline the PDE model as a very efficient and accurate approach to describe the electronic structure of ground and excited states as well as molecular properties of complex, heterogeneous systems.

U2 - 10.1021/acs.jpclett.7b02788

DO - 10.1021/acs.jpclett.7b02788

M3 - Letter

VL - 8

SP - 5949

EP - 5958

JO - The Journal of Physical Chemistry Letters

JF - The Journal of Physical Chemistry Letters

SN - 1948-7185

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ER -