General formulation of polarizable embedding models and of their coupling

2020 ◽  
Vol 153 (22) ◽  
pp. 224108
Author(s):  
Michele Nottoli ◽  
Filippo Lipparini
Keyword(s):  
Polarizable Embedding

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

2019 ◽  
Author(s):  
Elvar Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jonsson
Keyword(s):  
Potential Function ◽  
Dft Method ◽  
Multipole Expansion ◽  
Energy Functional ◽  
Real Space ◽  
Functional Formulation ◽  
General Energy ◽  
Projector Augmented Wave ◽  
Grid Based ◽  
Polarizable Embedding

This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

2019 ◽  
Author(s):  
Asmus Ougaard Dohn ◽  
Elvar Jónsson ◽  
Hannes Jonsson
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Water Clusters ◽  
Theory Model ◽  
Coupling Scheme ◽  
Functional Theory ◽  
Total Polarization ◽  
Electrostatic Embedding ◽  
Polarizable Embedding

The manuscript analyzes the accuracy of our recently developed reciprocal polarizable embedding scheme, where a density functional theory model of the QM region is coupled to a dipole- and quadrupole polarizable water potential of the MM region. We present calculations of water clusters and liquid water where we analyze the energy, atomic forces and total polarization to demonstrate that artifacts in energy and polarization introduced by the QM/MM coupling are small and well-behaved. Furthermore, our methodology improves the consistency of the structure of optimized water hexamer geometries when compared to results obtained with models that neglect polarization. Additionally, the manuscript provides evidence that our coupling scheme eliminates artifacts in the structure of liquid water obtained with simpler electrostatic embedding models.

scholarly journals Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

2019 ◽  
Vol 16 (2) ◽  
pp. 1162-1174 ◽  
Author(s):  
Peter Reinholdt ◽  
Erik Rosendahl Kjellgren ◽  
Casper Steinmann ◽  
Jógvan Magnus Haugaard Olsen
Keyword(s):  
Effective Potential ◽  
Cost Effective ◽  
Polarizable Embedding

scholarly journals Polarizable embedding for simulating redox potentials of biomolecules

2019 ◽  
Vol 21 (22) ◽  
pp. 11642-11650 ◽  
Author(s):  
Ruslan N. Tazhigulov ◽  
Pradeep Kumar Gurunathan ◽  
Yongbin Kim ◽  
Lyudmila V. Slipchenko ◽  
Ksenia B. Bravaya
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Theoretical Description ◽  
Biological Macromolecules ◽  
Classical Approach ◽  
Redox Potentials ◽  
Computational Protocol ◽  
Polarizable Embedding

We present a computational protocol exploiting polarizable embedding hybrid quantum-classical approach and resulting in accurate estimates of redox potentials of biological macromolecules. A special attention is paid to fundamental aspects of the theoretical description such as the effects of environment polarization and of the long-range electrostatic interactions on the computed energetic parameters.

scholarly journals Molecular Properties through Polarizable Embedding

2011 ◽  
pp. 107-143 ◽  
Author(s):  
Jógvan Magnus Haugaard Olsen ◽  
Jacob Kongsted
Keyword(s):  
Molecular Properties ◽  
Polarizable Embedding

On the importance of excited state dynamic response electron correlation in polarizable embedding methods

2012 ◽  
Vol 33 (25) ◽  
pp. 2012-2022 ◽  
Author(s):  
Janus J. Eriksen ◽  
Stephan P. A. Sauer ◽  
Kurt V. Mikkelsen ◽  
Hans J. Aa. Jensen ◽  
Jacob Kongsted
Keyword(s):  
Excited State ◽  
Dynamic Response ◽  
Electron Correlation ◽  
State Dynamic ◽  
Embedding Methods ◽  
Excited State Dynamic ◽  
Polarizable Embedding

Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on Dimer

2019 ◽  
Vol 15 (12) ◽  
pp. 6562-6577 ◽  
Author(s):  
Elvar Örn Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jónsson
Keyword(s):  
Potential Function ◽  
Polarizable Embedding
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