scholarly journals Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids

2019 ◽  
Vol 31 (8) ◽  
pp. 085901 ◽  
Author(s):  
Shusuke Kasamatsu ◽  
Osamu Sugino
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Monte Carlo Sampling ◽  
Direct Coupling ◽  
Replica Exchange ◽  
First Principles Calculations ◽  
Replica Exchange Monte Carlo

scholarly journals Structural investigation of ternary PdRuM (M = Pt, Rh, or Ir) nanoparticles using first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (28) ◽  
pp. 16527-16536
Author(s):  
Shih-Hsuan Hung ◽  
Hiroshi Akiba ◽  
Osamu Yamamuro ◽  
Taisuke Ozaki
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Structural Investigation ◽  
Monte Carlo Sampling ◽  
Oxygen Adsorption ◽  
First Principles Calculations ◽  
Surface Sites

First-principles calculations and Monte Carlo sampling was used to investigate the structures of PdRuM (M = Pt, Rh, or Ir) nanoparticles with three different spherical shapes. Oxygen adsorption facilitates Ru penetration from core to surface sites.

A COMBINATION OF REPLICA EXCHANGE MONTE CARLO AND ENERGY LANDSCAPE PAVING ALGORITHMS TO INCREASE THE EFFECTIVENESS OF CONFORMATIONAL SAMPLING

2004 ◽  
Vol 15 (07) ◽  
pp. 933-937 ◽  
Author(s):  
HANDAN ARKIN
Keyword(s):  
Monte Carlo ◽  
Hybrid Algorithm ◽  
Energy Landscape ◽  
Monte Carlo Sampling ◽  
Replica Exchange ◽  
Conformational Sampling ◽  
Sampling Techniques ◽  
Replica Exchange Monte Carlo ◽  
Energy Landscape Paving ◽  
Low Energy Conformations

A combination of replica exchange Monte Carlo sampling techniques and energy landscape paving approach is presented. This hybrid algorithm combines the features of the energy landscape paving (ELP) and replica exchange methods (REM). I have tested its performance in studying the low-energy conformations of the benchmark peptide Met-enkephalin.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate

2021 ◽  
Author(s):  
Sebastian Eisele ◽  
Fabian M. Draber ◽  
Steffen Grieshammer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
Defect Interactions ◽  
The Impact ◽  
Ionic Defect

First principles calculations and Monte Carlo simulations reveal the impact of defect interactions on the hydration of barium-zirconate.

scholarly journals In Silico Generation of Peptides by Replica Exchange Monte Carlo: Docking-Based Optimization of Maltose-Binding-Protein Ligands

PLoS ONE ◽  
2015 ◽  
Vol 10 (8) ◽  
pp. e0133571 ◽  
Author(s):  
Anna Russo ◽  
Pasqualina Liana Scognamiglio ◽  
Rolando Pablo Hong Enriquez ◽  
Carlo Santambrogio ◽  
Rita Grandori ◽  
...  
Keyword(s):  
Monte Carlo ◽  
In Silico ◽  
Binding Protein ◽  
Maltose Binding Protein ◽  
Replica Exchange ◽  
Protein Ligands ◽  
Replica Exchange Monte Carlo

Energetics and Structural Investigation of Double-Walled Carbon and Silicon Nanotubes

2000 ◽  
Vol 633 ◽  
Author(s):  
Solange B. Fagan ◽  
Daniela S. Sartor ◽  
R. Mota ◽  
R. J. Baierle ◽  
Antônio J. R. da Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Structural Investigation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Empirical Potential ◽  
Silicon Nanotubes ◽  
Cohesive Energies

AbstractUsing two different approaches: Monte Carlo simulations with Tersoff empirical potential and first principles calculations, the energetics and the structural properties of double-walled carbon and silicon nanotubes are investigated. Through Tersoff potential, the changes on cohesive energies for the Si and C systems are determined for several outer tubules for a fixed inner tube. Adopting first principles calculations, based on density functional theory, the trends, in terms of the cohesive energies, are compared with the corresponding obtained results using Tersoff empirical potential. The structures, specially of the most stable double-walled nanotubes, are discussed.

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