Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation

2009 ◽  
Vol 48 (4) ◽  
pp. 04C020
Author(s):  
Hideyuki Tsuboi ◽  
Asami Kato ◽  
Hiromi Sato ◽  
Fumie Hasekura ◽  
Saori Oda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Methods ◽  
Quantum Chemical ◽  
Kinetic Monte Carlo ◽  
Cu Interconnects ◽  
Multi Scale ◽  
Quantum Chemical Molecular Dynamics

Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent

2016 ◽  
Vol 18 (18) ◽  
pp. 13052-13065 ◽  
Author(s):  
Emanuel K. Peter ◽  
Joan-Emma Shea ◽  
Igor V. Pivkin
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Protein Folding ◽  
Kinetic Monte Carlo ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
Accelerated Simulation ◽  
Explicit Solvent ◽  
Exchange Algorithms

In this paper, we present a coarse replica exchange molecular dynamics (REMD) approach, based on kinetic Monte Carlo (kMC).

Quantum Chemical Molecular Dynamics Study of the Water–Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface

2013 ◽  
Vol 117 (10) ◽  
pp. 5051-5066 ◽  
Author(s):  
Farouq Ahmed ◽  
Ryuji Miura ◽  
Nozomu Hatakeyama ◽  
Hiromitsu Takaba ◽  
Akira Miyamoto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Catalyst Surface ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas ◽  
Quantum Chemical Molecular Dynamics
Sign in / Sign up

Export Citation Format

Share Document