scholarly journals Density functional theory model of amorphous zinc oxide (a-ZnO) and a-X0.375Z0.625O (X= Al, Ga and In)

2017 ◽  
Vol 455 ◽  
pp. 98-101 ◽  
Author(s):  
Anup Pandey ◽  
Heath Scherich ◽  
D.A. Drabold
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory

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 Effect of Substituted Mn on Electronic Characteristics of Indium Oxide and Zinc Oxide via Density Functional Theory Studying

2017 ◽  
Vol 10 (13) ◽  
pp. 1-6 ◽  
Author(s):  
Fatemeh Amiri ◽  
Fatemeh Foroutan ◽  
Mir Masumeh Amiri ◽  
Hossein Asghar Rahnamaye Aliabad ◽  
◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Indium Oxide ◽  
Density Functional ◽  
Functional Theory

Density functional theory-based investigation of hydrogen adsorption on zinc oxide (101¯0) surface: Revisited

2021 ◽  
Vol 703 ◽  
pp. 121726
Author(s):  
Manuel M. Balmeo ◽  
John Symon C. Dizon ◽  
Melvin John F. Empizo ◽  
Erick John Carlo D. Solibet ◽  
Verdad C. Agulto ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Functional Theory

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.

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