scholarly journals Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

2015 ◽  
Vol 142 (11) ◽  
pp. 114113 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Jógvan Magnus Haugaard Olsen ◽  
Stefan Knecht ◽  
Jacob Kongsted ◽  
Hans Jørgen Aagaard Jensen
Keyword(s):  
Density Functional Theory ◽  
Linear Response ◽  
Short Range ◽  
Density Functional ◽  
Functional Theory ◽  
Response Method ◽  
Range Density ◽  
Polarizable Embedding

scholarly journals Multiconfigurational short-range density-functional theory for open-shell systems

2018 ◽  
Vol 148 (21) ◽  
pp. 214103 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Julien Toulouse ◽  
Hans Jørgen Aagaard Jensen
Keyword(s):  
Density Functional Theory ◽  
Short Range ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory ◽  
Range Density

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 Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

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