scholarly journals Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers

2020 ◽  
Vol 41 (25) ◽  
pp. 2203-2212
Author(s):  
Denis Mashkovtsev ◽  
Wataru Mizukami ◽  
Jacek Korchowiec ◽  
Anna Stachowicz‐Kuśnierz ◽  
Yuriko Aoki
Keyword(s):  
Elongation Method ◽  
Electrostatic Embedding

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.

Exploiting QM/MM Capabilities in Geometry Optimization:  A Microiterative Approach Using Electrostatic Embedding

2007 ◽  
Vol 3 (3) ◽  
pp. 1064-1072 ◽  
Author(s):  
Johannes Kästner ◽  
Stephan Thiel ◽  
Hans Martin Senn ◽  
Paul Sherwood ◽  
Walter Thiel
Keyword(s):  
Geometry Optimization ◽  
Electrostatic Embedding

Elongation method with cutoff technique for linear SCF scaling

2005 ◽  
Vol 102 (5) ◽  
pp. 785-794 ◽  
Author(s):  
Jacek Korchowiec ◽  
Feng Long Gu ◽  
Akira Imamura ◽  
Bernard Kirtman ◽  
Yuriko Aoki
Keyword(s):  
Elongation Method

The Elongation Method

2014 ◽  
pp. 43-65 ◽  
Author(s):  
Feng Long Gu ◽  
Yuriko Aoki ◽  
Michael Springborg ◽  
Bernard Kirtman
Keyword(s):  
Elongation Method
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