An improved interatomic potential function for thermoelectric Mg2Si: A combination study of ab-initio and molecular dynamics method

Combination Study ◽

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 ◽

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 ◽

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 ◽

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

IBM Journal of Research and Development ◽

10.1147/rd.521.0159 ◽

2008 ◽

Vol 52 (1.2) ◽

pp. 159-175 ◽

Cited By ~ 30

Author(s):

E. Bohm ◽

A. Bhatele ◽

L. V. Kale ◽

M. E. Tuckerman ◽

S. Kumar ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Fine Grained ◽

Blue Gene ◽

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 ◽

A new constant-pressure ab initio/classical molecular dynamics method: simulation of pressure-induced amorphization in a Si35H36 cluster

Computational Materials Science ◽

10.1016/s0927-0256(00)00185-3 ◽

2001 ◽

Vol 20 (3-4) ◽

pp. 293-299 ◽

Cited By ~ 24

Author(s):

R. Martoňák ◽

C. Molteni ◽

M. Parrinello

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Constant Pressure ◽

Classical Molecular Dynamics ◽

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 ◽