scholarly journals Density-Functional Molecular-Dynamics Method

1991 ◽  
Vol 103 ◽  
pp. 93-117 ◽  
Author(s):  
Tamio Oguchi ◽  
Taizo Sasaki
Keyword(s):  
Molecular Dynamics ◽  
Density Functional ◽  
Molecular Dynamics Method ◽  
Dynamics Method

STRUCTURE OF s-p BONDED METAL CLUSTERS WITH 8, 20 AND 40 VALENCE ELECTRONS

1992 ◽  
Vol 06 (23n24) ◽  
pp. 3681-3686
Author(s):  
Vijay Kumar
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Density Functional ◽  
Room Temperature ◽  
Metal Clusters ◽  
Molecular Dynamics Method ◽  
Valence Electrons ◽  
Bonding Characteristics ◽  
Atomic And Electronic Structure ◽  
Dynamics Method

From studies on some clusters of metals and semiconductors, there appear some similarities in the structure of clusters with a given number of atoms and having the number of valence electrons corresponding to a shell closing, Here we present results of the atomic and electronic structure of a few other clusters with 20 and 40 valence electrons, namely Sb 4, Sn 5 and Sb 8 using the density functional molecular dynamics method. We suggest that the similarities in the structure and deviation from them may help to understand bonding characteristics in clusters and its evolution to bulk behaviour. Our results on Sb 8 cluster are preliminary but indicate that above room temperature its structure is two weakly interacting tetrahedra which is in general agreement with the observation of predominently antimony tetramers at T>300 K.

Constant Pressure First-Principles Molecular Dynamics Study On Bn, Ain, And Gan

1997 ◽  
Vol 482 ◽  
Author(s):  
K. Shimada ◽  
T. Sota ◽  
K. Suzuki
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Density Functional ◽  
Constant Pressure ◽  
Local Density ◽  
Harmonic Approximation ◽  
Molecular Dynamics Method ◽  
Physical Parameters ◽  
Dynamics Method ◽  
First Principles Molecular Dynamics

AbstractWe have performed first-principles total energy calculations to obtain various physical parameters for both zinc-blende and wurtzite BN, AIN, and GaN. The calculation has been done within the local density approximation to the density functional theory together with plane wave expansion and norm-conserving pseudopotentials. Constant-pressure first-principles molecular dynamics method has been used to relax the unit cell shape and the atomic geometry. In calculating the elastic constants and the deformation potentials, the internal displacement of atoms in the strained crystal is simulated by moving atoms with first-principles molecular dynamics method. The optical phonon frequencies at the Brillouin zone center except for LO phonons are calculated within harmonic approximation by calculating the forces acting on atoms which are displaced from equilibrium positions according to the symmetry of each mode.

Stability and Reconstruction of, β-SiC (100) Surfaces

1996 ◽  
Vol 423 ◽  
Author(s):  
R. Gutierrez ◽  
Th. Frauenheim
Keyword(s):  
Molecular Dynamics ◽  
Density Functional ◽  
Molecular Dynamics Method ◽  
Minimal Energy ◽  
Surface Reconstructions ◽  
Energy Configurations ◽  
Dynamics Method

AbstractWe present a detailed investigation of β-SiC (100) surface reconstructions. Minimal energy configurations at both C- and Si-terminations are determined by using a density-functional based molecular-dynamics method. We provide information on the energetic order of various metastable surfaces and describe the geometrical details. In addition, we also study Si- and C-enriched configurations.

Study on Interactive Multi-resolution Molecular Dynamics Method

2000 ◽  
Vol 20 (1Supplement) ◽  
pp. 43-46
Author(s):  
Ken-ichi SAITOH ◽  
Takashi DOI ◽  
Masao KOMAYA ◽  
Takehiko INABA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Method ◽  
Dynamics Method
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