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Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
University of Southern Denmark, Denmark .
University of Southern Denmark, Denmark .
Linköpings universitet, Institutionen för fysik, kemi och biologi, Beräkningsfysik. Linköpings universitet, Tekniska högskolan.
Vise andre og tillknytning
2014 (engelsk)Inngår i: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 10, nr 3, s. 1164-1171Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We present a combination of the polarizable embedding (PE) scheme with the complex polarization propagator (CPP) method with the aim of calculating response properties including relaxation for large and complex systems. This new approach, termed PE-CPP, will benefit from the highly advanced description of the environmental electrostatic potential and polarization in the PE method as well as the treatment of near-resonant effects in the CPP approach. The PE-CPP model has been implemented in a Kohn-Sham density functional theory approach, and we present pilot calculations exemplifying the implementation for the UV/vis and carbon K-edge X-ray absorption spectra of the protein plastocyanin. Furthermore, technical details associated with a PE-CPP calculation are discussed.

sted, utgiver, år, opplag, sider
American Chemical Society , 2014. Vol. 10, nr 3, s. 1164-1171
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-106098DOI: 10.1021/ct400946kISI: 000332913500026OAI: oai:DiVA.org:liu-106098DiVA, id: diva2:714195
Tilgjengelig fra: 2014-04-25 Laget: 2014-04-24 Sist oppdatert: 2017-12-05
Inngår i avhandling
1. Extending the capabilities of polarizable embedding through damped linear response theory
Åpne denne publikasjonen i ny fane eller vindu >>Extending the capabilities of polarizable embedding through damped linear response theory
2016 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

One of the greater challenges of modern quantum chemistry is to meet the growing demands of a detailed description of macro molecules, such as proteins and RNA/DNA. The size of such systems make it an almost impossible task to, from first principle calculations, obtain any detailed information regarding electronic structure. This thesis is focused on development of new computational tools for investigation of electronic transitions within large molecular systems. Central to this is the polarizable embedding (PE) model. For many of these systems electronic transitions are localized to one or a few active sites which in turn will be described by accurate quantum chemical methods. The remaining part of the system, defining the environment, is then treated at a lower level using a classical electrostatic approach. The environment is further incorporated into the Hamiltonian describing the quantum region in an effective manner.

The work presented in this thesis covers extensions to the PE model both in the quantum region and in the environmental description. The former, starts by combining the PE model with a damped linear response formalism. This coupling enables the study of electronic processes near resonance and in any frequency range desirable thus covering all from core hole transitions to valence transitions. Another important aspect of this work is the coupling of PE to a polarizable continuum model which allows for inclusion of bulk solvent  effects in an effective manner. In addition to these extensions we have further considered alternative ways of acquiring parameters used in the construction of the embedding potential. This is essential for accurate embedding calculations as the embedding potential enters directly in the wave function optimization.

sted, utgiver, år, opplag, sider
Linköping: Linköping University Electronic Press, 2016. s. 53
Serie
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1765
HSV kategori
Identifikatorer
urn:nbn:se:liu:diva-127496 (URN)978-91-7685-763-2 (ISBN)
Disputas
2016-05-27, Planck, Fysikhuset, Campus Valla, Linköping, 10:15 (engelsk)
Opponent
Veileder
Tilgjengelig fra: 2016-04-28 Laget: 2016-04-28 Sist oppdatert: 2016-05-25bibliografisk kontrollert

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