Diffusion properties of tungsten from atomistic simulations with ab initio potentials

2001 ◽  
Vol 539 (1-3) ◽  
pp. 191-197 ◽  
Author(s):  
K.C. Mundim ◽  
L.A.C. Malbouisson ◽  
S. Dorfman ◽  
D. Fuks ◽  
J. Van Humbeeck ◽  
...  
Keyword(s):  
Ab Initio ◽  
Atomistic Simulations ◽  
Ab Initio Potentials ◽  
Diffusion Properties

scholarly journals Accelerating atomistic simulations with piecewise machine-learned ab Initio potentials at a classical force field-like cost

2021 ◽  
Author(s):  
Yaolong Zhang ◽  
Ce Hu ◽  
Bin Jiang
Keyword(s):  
Neural Networks ◽  
Force Field ◽  
Ab Initio ◽  
Atomistic Simulations ◽  
Embedded Atom ◽  
Switching Functions ◽  
Ab Initio Potentials

Combining piecewise switching functions with embedded atom neural networks to accelerate atomistic simulations with ab initio accuracy.

Coupled‐channel scattering calculations of ICN(ÖX̃) photodissociation using ab initio potentials

1994 ◽  
Vol 101 (11) ◽  
pp. 9469-9479 ◽  
Author(s):  
Joel M. Bowman ◽  
Rudolph C. Mayrhofer ◽  
Yoshiaki Amatatsu
Keyword(s):  
Ab Initio ◽  
Ab Initio Potentials ◽  
Coupled Channel

Transport coefficients of isotopic mixtures of noble gases based on ab initio potentials

2021 ◽  
Author(s):  
Felix Sharipov ◽  
Victor Juan Benites
Keyword(s):  
Thermal Conductivity ◽  
Ab Initio ◽  
Thermal Diffusion ◽  
Noble Gases ◽  
Transport Coefficients ◽  
Isotopic Compositions ◽  
Ab Initio Potentials

The transport coefficients such as viscosity, thermal conductivity, diffusion and thermal diffusion of neon, argon, krypton, and xenon taking into consideration their real isotopic compositions are computed for a wide...

RG+Cl(2P) (RG=He, Ne, Ar) interactions: Ab initio potentials and collision properties

1998 ◽  
Vol 109 (6) ◽  
pp. 2144-2154 ◽  
Author(s):  
R. Burcl ◽  
R. V. Krems ◽  
A. A. Buchachenko ◽  
M. M. Szczȩśniak ◽  
G. Chal/asiński ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Potentials
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