Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer

Fine Grained ◽

Blue Gene ◽

Lecture Notes in Computer Science - Applied Parallel Computing Computations in Physics, Chemistry and Engineering Science ◽

Parallelization of ab initio molecular dynamics method

10.1007/3-540-60902-4_57 ◽

1996 ◽

pp. 540-549

Author(s):

T. Yamasaki

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ground-state geometries and stability of Na $\mathsf{_n}$ Mg $\mathsf{(n=1\mbox{--}12)}$ clusters using ab initio molecular dynamics method

The European Physical Journal D ◽

10.1007/s100530050334 ◽

1999 ◽

Vol 6 (4) ◽

pp. 495-500 ◽

Cited By ~ 13

Author(s):

Ajeeta Dhavale ◽

D.G. Kanhere ◽

C. Majumder ◽

G.P. Das

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ground State ◽

A multicanonical ab initio molecular dynamics method: Application to conformation sampling of alanine tripeptide

Chemical Physics Letters ◽

10.1016/j.cplett.2006.10.080 ◽

2006 ◽

Vol 432 (1-3) ◽

pp. 306-312 ◽

Cited By ~ 7

Author(s):

Ryota Jono ◽

Kentaro Shimizu ◽

Tohru Terada

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

An ab initio molecular dynamics method for cocrystal prediction: validation of the approach

CrystEngComm ◽

10.1039/c9ce01436e ◽

2019 ◽

Vol 21 (47) ◽

pp. 7233-7248 ◽

Cited By ~ 6

Author(s):

Harsh Barua ◽

Anilkumar Gunnam ◽

Balvant Yadav ◽

Ashwini Nangia ◽

Nalini R. Shastri

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Experimental Results ◽

Cocrystal formation prediction by ab initio molecular dynamics and validation based on the experimental results of 145 coformers for six drugs.

Using the Ab Initio Molecular Dynamics Method for Simulating the Peculiarities in the Temperature Dependence of Liquid Bismuth Properties

Doklady Physics ◽

10.1134/s1028335818030047 ◽

2018 ◽

Vol 63 (3) ◽

pp. 108-112

Author(s):

A. A. Yuryev ◽

B. R. Gelchinski ◽

N. A. Vatolin

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Temperature Dependence ◽

Liquid Bismuth ◽

Simulation of properties of liquid alkali metals at high temperatures and pressures by ab initio molecular dynamics method

Doklady Physics ◽

10.1134/s1028335815030039 ◽

2015 ◽

Vol 60 (3) ◽

pp. 105-108 ◽

Cited By ~ 5

Author(s):

A. A. Yuryev ◽

B. R. Gelchinski

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

High Temperatures ◽

Alkali Metals ◽

Liquid Alkali Metals ◽

2P398 A multicanonical ab initio molecular dynamics method : application to conformation sampling of alanine tripeptide(45. Electronic structure,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

Seibutsu Butsuri ◽

10.2142/biophys.46.s395_2 ◽

2006 ◽

Vol 46 (supplement2) ◽

pp. S395

Author(s):

Ryota Jono ◽

Tohru Terada ◽

Kentaro Shimizu

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Ab Initio ◽

Poster Session ◽

Meeting Program ◽

An investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics method

The European Physical Journal Special Topics ◽

10.1140/epjst/e2011-01417-0 ◽

2011 ◽

Vol 196 (1) ◽

pp. 45-52 ◽

Cited By ~ 2

Author(s):

M. Çolakogullari ◽

S. Dalgıç ◽

L. E. González ◽

D. J. González

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Local Structure ◽

Dynamic Properties ◽

Liquid Silicon ◽

Undercooled Liquid ◽

Orbital Free ◽

Simulation of Dynamic Behaviors of Microclusters by Means of an Ab-initio Molecular Dynamics Method.

Materia Japan ◽

10.2320/materia.35.906 ◽

1996 ◽

Vol 35 (8) ◽

pp. 906-911

Author(s):

Kaoru Ohno

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Dynamic Behaviors ◽

Ab Initio Materials Science and Engineering using the Molecular Dynamics Method for Total Energy Pseudopotential Calculations

Molecular Simulation ◽

10.1080/08927028908021966 ◽

1989 ◽

Vol 4 (1-3) ◽

pp. 79-94 ◽

Cited By ~ 7

Author(s):

M. C. Payne ◽

E. Tarnow ◽

P. D. Bristowe ◽

J. D. Joannopoulos

Keyword(s):

Molecular Dynamics ◽

Total Energy ◽

Ab Initio ◽

Materials Science ◽

Science And Engineering ◽

Pseudopotential Calculations ◽

Materials Science And Engineering ◽