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Physically inspired atom-centered symmetry functions for the construction of high dimensional neural network potential energy surfaces
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 186, 页码: 7
Authors:
Zhang, Kangyu
;
Yin, Lichang
;
Liu, Gang
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Submit date:2021/03/15
Machine learning
Potential energy surface
Atom centered symmetry function
Solid electrolyte
Molecular dynamics simulation
Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys
期刊论文
Physica Status Solidi B-Basic Solid State Physics, 2011, 卷号: 248, 期号: 9, 页码: 2087-2090
Authors:
S. Lu
;
Q. M. Hu
;
B. Johansson
;
L. Vitos
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Submit date:2012/04/13
Anisotropy
Interfacial Energy
Stainless Steels
Ab Initio
Spinodal Decomposition
Surface-energy
Potential Model
3d Metals
Ab-initio
System
Approximation
Magnetism
Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4)
期刊论文
International Journal of Quantum Chemistry, 2011, 卷号: 111, 期号: 15, 页码: 4433-4442
Authors:
P. Lu
;
X. Y. Kuang
;
H. F. Li
;
H. Q. Wang
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Submit date:2012/04/13
Barrier Height
Electronic Structure Method
Direct Classical Trajectory
Calculation
Mp2/cc-pvdz
Bomd
Initio Classical Trajectories
Abstraction Reaction Dynamics
Potential-energy Surfaces
Hessian-based Integrators
Born-oppenheimer
Surface
Photodissociation
Acetaldehyde
Excitation
Hydrogen
Surface Corrugation in Rotational and Diffractive Scattering of O(2) from LiF (001)
期刊论文
Communications in Theoretical Physics, 2010, 卷号: 54, 期号: 6, 页码: 1112-1120
Authors:
K. Xu
;
X. R. Chen
;
D. Q. Wei
;
Q. Q. Gou
Adobe PDF(567Kb)
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Submit date:2012/04/13
Molecule-surface Scattering
Surface Corrugation
Multi-configuration
Time-dependent Hartree Method
Time-dependent Hartree
Potential-energy Surfaces
Propagating
Wavepackets
Product Representation
Inelastic-scattering
Metal-surface
Wave-packet
H-2
Lif(001)
Simulations
Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study
期刊论文
Journal of Applied Physics, 2009, 卷号: 105, 期号: 10
Authors:
Y. G. Zhou
;
X. T. Zu
;
F. Gao
;
H. Y. Xiao
;
H. F. Lv
Adobe PDF(691Kb)
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Submit date:2012/04/13
Adsorption
Band Structure
Density Functional Theory
Graphene
Magnetic Moments
Surface Energy
Surface Potential
Exchange
First-principles study of oxygen atom adsorption on gamma-TiAl(111) surface
期刊论文
ACTA METALLURGICA SINICA, 2006, 卷号: 42, 期号: 9, 页码: 897-902
Authors:
Li Hong
;
Liu Limin
;
Wang Shaoqing
;
Ye Hengqiang
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Submit date:2021/02/02
gamma-TiAl
first-principles
oxidation
adsorption energy
surface energy
chemical potential