scholarly journals Development of More Efficient Programs for the First-Principles Molecular-Dynamics Method Using the RMM-DIIS Scheme.

2003 ◽  
Vol 52 (3) ◽  
pp. 260-265 ◽  
Author(s):  
Masanori KOHYAMA ◽  
Shingo TANAKA ◽  
Kazuyuki OKAZAKI
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Molecular Dynamics Method ◽  
Dynamics Method ◽  
First Principles Molecular Dynamics

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.

Growth Mechanism of Si Dimer Rows on Si(001)

1995 ◽  
Vol 408 ◽  
Author(s):  
T. Yamasaki ◽  
T. Uda ◽  
K. Terakura
Keyword(s):  
Molecular Dynamics ◽  
High Temperatures ◽  
Growth Mechanism ◽  
First Principles ◽  
Activation Energies ◽  
Molecular Dynamics Method ◽  
Perpendicular Direction ◽  
Condensation Process ◽  
Growth Processes ◽  
Dynamics Method

AbstractInitial processes of Si dimer row growth on Si(001) surface is studied by the first principles molecular dynamics method. We optimize several different ad-Si clusters composed of one to four atoms on the surface and estimate activation energies for some important growth processes. At lower temperatures, a metastable ad-Si dimer in the trough between substrate dimer rows attracts monomers and tends to grow into a short diluted-dimer row in the perpendicular direction to the substrate dimer rows. In high temperatures as ad-Si dimers can diffuse, a direct dimer condensation process is possible to elongate the dense-dimer rows also in the perpendicular direction.

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