Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation

2013 ◽  
Vol 87 (14) ◽  
Author(s):  
Andrew P. Jones ◽  
Jason Crain ◽  
Vlad P. Sokhan ◽  
Troy W. Whitfield ◽  
Glenn J. Martyna
Keyword(s):  
Atomistic Simulation ◽  
Oscillator Model ◽  
Dispersion Interactions ◽  
Many Body ◽  
Atoms And Molecules

Novel simulation model for many-body multipole dispersion interactions

1998 ◽  
Vol 94 (3) ◽  
pp. 417-433 ◽  
Author(s):  
MARTIN VAN DER HOEF ◽  
PAUL MADDEN
Keyword(s):  
Simulation Model ◽  
Dispersion Interactions ◽  
Many Body

MANY-BODY THEORY FOR HYPERFINE EFFECTS IN ATOMS AND MOLECULES

1970 ◽  
Vol 31 (C4) ◽  
pp. C4-99-C4-104
Author(s):  
T. P. DAS ◽  
C. M. DUTTA ◽  
N. C. DUTTA
Keyword(s):  
Many Body ◽  
Atoms And Molecules ◽  
Many Body Theory ◽  
Body Theory

Atomistic Modeling of Interfacial Diffusion in the Lamellar Li0 TiAl

1999 ◽  
Vol 578 ◽  
Author(s):  
M. Nomura ◽  
D. E. Luzzi ◽  
V. Vitek
Keyword(s):  
Atomistic Simulation ◽  
Effective Activation Energy ◽  
Surprising Result ◽  
Atomistic Modeling ◽  
Many Body ◽  
Interfacial Diffusion ◽  
Self Diffusion ◽  
Diffusion Mechanisms ◽  
And Migration ◽  
Lamellar Interfaces

AbstractAtomistic simulation employing many-body central-force potentials was performed to elucidate the diffusion mechanisms in the bulk and at lamellar interfaces assuming a vacancy mechanism. First the self- diffusion of Ti and Al in stoichiometric structures was studied. It was found that the diffusion was faster along lamellar interfaces than in the bulk; the effective activation energy for the diffusion coefficient is about ∼15% lower. The simulations were then extended to investigate diffusion along lamellar boundaries with segregated Ti which is likely in Ti rich alloys. The surprising result is that diffusion remains practically unchanged when compared with the stoichiometric case. The reason is that while the path controlling the diffusion is different, the corresponding effective formation and migration energies are practically the same as in the stoichiometric case.

scholarly journals Many-body interactions among adsorbed atoms and molecules within carbon nanotubes and in free space

2000 ◽  
Vol 332 (1-2) ◽  
pp. 26-34 ◽  
Author(s):  
Milen K. Kostov ◽  
Milton W. Cole ◽  
John Courtenay Lewis ◽  
Phong Diep ◽  
J.Karl Johnson
Keyword(s):  
Carbon Nanotubes ◽  
Free Space ◽  
Many Body ◽  
Atoms And Molecules ◽  
Adsorbed Atoms ◽  
Many Body Interactions

Many-Body Methods Applied to Electron Scattering from Atoms and Molecules. II. Inelastic Processes

1971 ◽  
Vol 3 (4) ◽  
pp. 1322-1328 ◽  
Author(s):  
György Csanak ◽  
Howard S. Taylor ◽  
Robert Yaris
Keyword(s):  
Electron Scattering ◽  
Many Body ◽  
Atoms And Molecules ◽  
Inelastic Processes

Diagrammatic many-body perturbation expansion for atoms and molecules

1992 ◽  
Vol 72 (2-3) ◽  
pp. 115-128 ◽  
Author(s):  
D. Moncrieff ◽  
V.R. Saunders ◽  
S. Wilson
Keyword(s):  
Perturbation Expansion ◽  
Many Body ◽  
Atoms And Molecules
Sign in / Sign up

Export Citation Format

Share Document