scholarly journals On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

2011 ◽  
Vol 7 (4) ◽  
pp. 890-897 ◽  
Author(s):  
Denis Bucher ◽  
Levi C. T. Pierce ◽  
J. Andrew McCammon ◽  
Phineus R. L. Markwick
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Simulations ◽  
Accelerated Molecular Dynamics

Ab initio simulation of the structure and dynamics of white phosphorus (P4) at low temperatures

1995 ◽  
Vol 73 (11-12) ◽  
pp. 710-717 ◽  
Author(s):  
P. Jeffrey Ungar ◽  
Kari Laasonen ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Density Functional ◽  
Local Density ◽  
Orientational Order ◽  
Intermolecular Forces ◽  
White Phosphorus ◽  
Basis Set ◽  
Cell Parameters ◽  
Ab Initio Simulations

Ab initio simulations of low-temperature white phosphorus (β-P4) were performed using Car–Parrinello density-functional-theory molecular dynamics and a plane-wave basis set. Gradient corrections to the local density approximation were used to obtain a better description of the weak intermolecular forces. Starting with unit-cell parameters and atomic coordinates recently verified using neutron scattering, molecular dynamics trajectories over 9–10 ps were obtained for temperatures of 50 and 145 K. The computations show that the distortions from ideal tetrahedral P4 molecules found in the reduction of the neutron data may be a finite-temperature effect and not an artifact of the data analysis. Examination of the molecular reorientational dynamics shows that orientational order persists throughout the simulations, which suggests that β-P4 is an orientational crystal.

Ab Initio Simulations of Low-K and Ultra Low-K Dielectric Interconnects

2007 ◽  
Vol 121-123 ◽  
pp. 1061-1064
Author(s):  
Vincent B.C. Tan ◽  
L. Dai ◽  
S.W. Yang ◽  
X.T. Chen ◽  
P. Wu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Diffusion Barrier ◽  
Structural Integrity ◽  
Ab Initio Molecular Dynamics ◽  
Ab Initio Simulations ◽  
Metal Atoms ◽  
Barrier Performance ◽  
Dynamics Simulations ◽  
Low K

Ab initio molecular dynamics simulations were carried out to study low-k/ultra low-k dielectric systems comprising Cu/Ta/SiLK-like polymer. A study of the motion of single metal atoms of Cu and Ta in the SiLK-like polymer showed that Cu atom motions are effected by jumps between cavities inside the polymer and that Ta is more sluggish than Cu not only because of its larger mass but also because of stronger affinity to the polymer. It was also found that crosslinking of the polymer did not affect the motion of the metal atoms. Simulations of deposition showed that a thin Ta diffusion barrier does not have good structural integrity to prevent Cu-diffusion when directly deposited onto the SiLK; the barrier performance was greatly improved after introducing a Si-based film between the Ta and SiLK.

Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H2)2H2(P(C5H9)3)2

2019 ◽  
Vol 21 (45) ◽  
pp. 25247-25257
Author(s):  
Marco Lauricella ◽  
Letizia Chiodo ◽  
Giovanni Ciccotti ◽  
Alberto Albinati
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ruthenium Complex ◽  
Reaction Paths ◽  
Accelerated Molecular Dynamics ◽  
Hydride Ligands

The dihydrogen complex Ru(H2)2H2(P(C5H9)3)2 has been investigated, via ab initio accelerated molecular dynamics, to elucidate the H ligands dynamics and possible reaction paths for H2/H exchange.

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