Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table

By Graeme Henkelman, Hannes Jónsson. 2001

419 citations recorded by the source corpus.

Subfields: Atmospheric Science, Atomic and Molecular Physics, and Optics, Computational Mechanics

View Paper: https://www.semanticscholar.org/paper/3d7250da2eb7a6caa45007efd08a71a007a8b0b3

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atmospheric Science

1. Dionisios G. Vlachos
2. G. Scherer
3. Abhijit Chatterjee

In Atomic and Molecular Physics, and Optics

1. David Dubbeldam
2. Dionisios G. Vlachos
3. Randall Q. Snurr
4. Abhijit Chatterjee

In Computational Mechanics

1. David Dubbeldam
2. Dionisios G. Vlachos
3. Randall Q. Snurr
4. Jeffrey Bullard
5. Abhijit Chatterjee

Citations in the corpus

• Recent developments in the molecular modeling of diffusion in nanoporous materials (2007, background): “The exceptionally slow diffusion rates required the combination of rare-event TST techniques with the configurational-bias Monte Carlo (CBMC) algorithm [55,174].”
• An overview of spatial microscopic and accelerated kinetic Monte Carlo methods (2007, methodology): “In addition, accelerated MD methods, such as the temperature accelerated dynamics, hyperdynamics, and on-the-fly KMC [69,118,119] are also useful for accessing long time scale processes.”
• Modeling and simulation of cement hydration kinetics and microstructure development (2011, methodology): “[104]) and the relatively recent Accelerated Molecular Dynamic (AMD) method [105] have been developed to overcome this time scale problem.”