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Volumn 10, Issue 4, 2002, Pages 263-270

Scalable atomistic simulation algorithms for materials research

Author keywords

Data compression; Density functional theory; Load balancing; Molecular dynamics; Parallel computing; Quantum mechanics; Variable charge molecular dynamics

Indexed keywords

COMPUTER PROGRAMMING; COMPUTER SIMULATION; DATA COMPRESSION; MATERIALS SCIENCE; MICROPROCESSOR CHIPS; MOLECULAR DYNAMICS; PARALLEL PROCESSING SYSTEMS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SPACE TIME ADAPTIVE PROCESSING; VISUALIZATION;

EID: 0036911995     PISSN: 10589244     EISSN: None     Source Type: Journal    
DOI: 10.1155/2002/203525     Document Type: Article
Times cited : (26)

References (40)
  • 1
    • 0031120421 scopus 로고    scopus 로고
    • Portrait of a crack: Rapid fracture mechanics using parallel molecular dynamics
    • F.F. Abraham, Portrait of a crack: Rapid fracture mechanics using parallel molecular dynamics, IEEE Computational Science and Engineering 4(2) (1997), 66-77.
    • (1997) IEEE Computational Science & Engineering , vol.4 , Issue.2 , pp. 66-77
    • Abraham, F.F.1
  • 2
    • 77957081350 scopus 로고    scopus 로고
    • Exact combinatorial algorithms: Ground states of disordered systems
    • J. Lebowitz and C. Domb, eds, Academic Press, London
    • M.J. Alava, P.M. Duxbury, C.F. Moukarzel and H. Rieger, Exact combinatorial algorithms: Ground states of disordered systems, in: Phase Transitions and Critical Phenomena, (Vol. 18), J. Lebowitz and C. Domb, eds, Academic Press, London, 2000.
    • (2000) Phase Transitions and Critical Phenomena , vol.18
    • Alava, M.J.1    Duxbury, P.M.2    Moukarzel, C.F.3    Rieger, H.4
  • 3
    • 0034336263 scopus 로고    scopus 로고
    • Real-space mesh techniques in density-functional theory
    • T.L. Beck, Real-space mesh techniques in density-functional theory, Reviews of Modern Physics 72 (2000), 1041-1080.
    • (2000) Reviews of Modern Physics , vol.72 , pp. 1041-1080
    • Beck, T.L.1
  • 4
    • 0032606530 scopus 로고    scopus 로고
    • Dynamics of oxidation of aluminum nanoclusters using variable charge molecular-dynamics simulations on parallel computers
    • T.J. Campbell, R.K. Kalia, A. Nakano, P. Vashishta, S. Ogata and S. Rodgers, Dynamics of oxidation of aluminum nanoclusters using variable charge molecular-dynamics simulations on parallel computers, Physical Review Letters 82 (1999), 4866-4869.
    • (1999) Physical Review Letters , vol.82 , pp. 4866-4869
    • Campbell, T.J.1    Kalia, R.K.2    Nakano, A.3    Vashishta, P.4    Ogata, S.5    Rodgers, S.6
  • 5
    • 4243606192 scopus 로고
    • Unified approach for molecular dynamics and density functional theory
    • R. Car and M. Parrinello, Unified approach for molecular dynamics and density functional theory, Physical Review Letters 55 (1985), 2471-2474.
    • (1985) Physical Review Letters , vol.55 , pp. 2471-2474
    • Car, R.1    Parrinello, M.2
  • 6
    • 0033633870 scopus 로고    scopus 로고
    • Electronic structure methods for predicting the properties of materials: Grids in space
    • J.R. Chelikowsky, Y. Saad, S. Ögüt, I. Vasiliev and A. Stathopoulos, Electronic structure methods for predicting the properties of materials: Grids in space, Phyica Status Solidi B217 (2000), 173-195.
    • (2000) Phyica Status Solidi , vol.B217 , pp. 173-195
    • Chelikowsky, J.R.1    Saad, Y.2    Ögüt, S.3    Vasiliev, I.4    Stathopoulos, A.5
  • 8
    • 0000509507 scopus 로고    scopus 로고
    • Topology of amorphous gallium arsenide on intermediate length scales: A molecular dynamics study
    • I. Ebbsjö, R.K. Kalia, A. Nakano, J.P. Rino and P. Vashishta, Topology of amorphous gallium arsenide on intermediate length scales: A molecular dynamics study, Journal of Applied Physics 87 (2000), 7708-7711.
    • (2000) Journal of Applied Physics , vol.87 , pp. 7708-7711
    • Ebbsjö, I.1    Kalia, R.K.2    Nakano, A.3    Rino, J.P.4    Vashishta, P.5
  • 9
    • 0001439552 scopus 로고    scopus 로고
    • Towards grid-based O(N) density-functional theory methods: Optimized nonorthogonal orbitals and multigrid acceleration
    • J.-L. Fattebert and J. Bernholc, Towards grid-based O(N) density-functional theory methods: Optimized nonorthogonal orbitals and multigrid acceleration, Physical Review B62 (2000), 1713-1722.
    • (2000) Physical Review , vol.B62 , pp. 1713-1722
    • Fattebert, J.-L.1    Bernholc, J.2
  • 10
    • 0012185966 scopus 로고    scopus 로고
    • Recent advances in large-scale atomistic materials simulations
    • T.C. Germann and P.S. Lomdahl, Recent advances in large-scale atomistic materials simulations, Computing in Science and Engineering 1(2) (1999), 10-11.
    • (1999) Computing in Science and Engineering , vol.1 , Issue.2 , pp. 10-11
    • Germann, T.C.1    Lomdahl, P.S.2
  • 11
    • 0033246389 scopus 로고    scopus 로고
    • Linear scaling electronic structure methods
    • S. Goedecker, Linear scaling electronic structure methods, Reviews of Modern Physics 71 (1999), 1085-1123.
    • (1999) Reviews of Modern Physics , vol.71 , pp. 1085-1123
    • Goedecker, S.1
  • 13
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Physical Review 136 (1964), B864-B871.
    • (1964) Physical Review , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 14
    • 0031281604 scopus 로고    scopus 로고
    • An algorithm for two-dimensional rigidity percolation: The pebble game
    • D.J. Jacobs and B. Henderson, An algorithm for two-dimensional rigidity percolation: The pebble game, Journal of Computational Physics 137 (1997), 346-365.
    • (1997) Journal of Computational Physics , vol.137 , pp. 346-365
    • Jacobs, D.J.1    Henderson, B.2
  • 17
    • 0035127725 scopus 로고    scopus 로고
    • Grain boundaries in gallium arsenide nanocrystals under pressure: A parallel molecular-dynamics study
    • S. Kodiyalam, R.K. Kalia, H. Kikuchi, A. Nakano, F. Shimojo and P. Vashishta, Grain boundaries in gallium arsenide nanocrystals under pressure: A parallel molecular-dynamics study, Physical Review Letters 86 (2001), 55-58.
    • (2001) Physical Review Letters , vol.86 , pp. 55-58
    • Kodiyalam, S.1    Kalia, R.K.2    Kikuchi, H.3    Nakano, A.4    Shimojo, F.5    Vashishta, P.6
  • 18
    • 0003025813 scopus 로고
    • General density functional theory
    • N.H. March and S. Lundqvist, Plenum, New York
    • W. Kohn and P. Vashishta, General density functional theory, in: Inhomogeneous Electron Gas, N.H. March and S. Lundqvist, Plenum, New York, 1983, pp. 79-184.
    • (1983) Inhomogeneous Electron Gas , pp. 79-184
    • Kohn, W.1    Vashishta, P.2
  • 19
    • 0001336950 scopus 로고
    • Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling
    • F. Mauri and G. Galli, Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling, Physical Review B50 (1994), 4316-4326.
    • (1994) Physical Review , vol.B50 , pp. 4316-4326
    • Mauri, F.1    Galli, G.2
  • 20
    • 0031212250 scopus 로고    scopus 로고
    • Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics
    • A. Nakano, Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics, Computer Physics Communications 104 (1997), 59-69.
    • (1997) Computer Physics Communications , vol.104 , pp. 59-69
    • Nakano, A.1
  • 21
    • 0031246399 scopus 로고    scopus 로고
    • Fuzzy clustering approach to hierarchical molecular dynamics simulation of multiscale materials phenomena
    • A. Nakano, Fuzzy clustering approach to hierarchical molecular dynamics simulation of multiscale materials phenomena, Computer Physics Communications 105 (1997), 139-150.
    • (1997) Computer Physics Communications , vol.105 , pp. 139-150
    • Nakano, A.1
  • 22
    • 0032671454 scopus 로고    scopus 로고
    • Multiresolution load balancing in curved space: The wavelet representation
    • A. Nakano, Multiresolution load balancing in curved space: The wavelet representation, Concurrency: Practice and Experience 11 (1999), 343-353.
    • (1999) Concurrency: Practice and Experience , vol.11 , pp. 343-353
    • Nakano, A.1
  • 23
    • 0032655456 scopus 로고    scopus 로고
    • A rigid-body based multiple time-scale molecular dynamics simulation of nanophase materials
    • A. Nakano, A rigid-body based multiple time-scale molecular dynamics simulation of nanophase materials, The International Journal of High Performance Computing Applications 13 (1999), 154-162.
    • (1999) The International Journal of High Performance Computing Applications , vol.13 , pp. 154-162
    • Nakano, A.1
  • 24
    • 0031248556 scopus 로고    scopus 로고
    • An adaptive curvilinear-coordinate approach to dynamic load balancing of parallel multi-resolution molecular dynamics
    • A. Nakano and T.J. Campbell, An adaptive curvilinear-coordinate approach to dynamic load balancing of parallel multi-resolution molecular dynamics, Parallel Computing 23 (1997), 1461-1478.
    • (1997) Parallel Computing , vol.23 , pp. 1461-1478
    • Nakano, A.1    Campbell, T.J.2
  • 25
    • 0028714453 scopus 로고
    • Multiresolution molecular dynamics algorithm for realistic materials modeling on parallel computers
    • A. Nakano, R.K. Kalia and P. Vashishta, Multiresolution molecular dynamics algorithm for realistic materials modeling on parallel computers, Computer Physics Communications 83 (1994), 197-214.
    • (1994) Computer Physics Communications , vol.83 , pp. 197-214
    • Nakano, A.1    Kalia, R.K.2    Vashishta, P.3
  • 27
    • 11944256577 scopus 로고
    • Iterative minimization techniques for ab initio total energy calculations: Molecular dynamics and conjugate gradients
    • M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and conjugate gradients, Reviews of Modern Physics 64 (1992), 1045-1097.
    • (1992) Reviews of Modern Physics , vol.64 , pp. 1045-1097
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
  • 30
    • 33847005283 scopus 로고
    • Correlations in the motion of atoms in liquid argon
    • A. Rahman, Correlations in the motion of atoms in liquid argon, Physical Review 136(2A) (1964), A405-A411.
    • (1964) Physical Review , vol.136 , Issue.2 A
    • Rahman, A.1
  • 33
    • 0036105509 scopus 로고    scopus 로고
    • Immersive and interactive exploration of billion-atom systems
    • IEEE Computer Society, Los Alamitos, CA [A shorter version has appeared in: A. Nakano, R.K. Kalia and P. Vashishta. Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations, Computing in Science and Engineering 1(5) (1999), 39-47.]
    • A. Sharma, P. Miller, X. Liu, A. Nakano, R.K. Kalia, P. Vashishta, W. Zhao, T.J. Campbell and A. Haas, Immersive and interactive exploration of billion-atom systems, in: Proceedings of 2002 IEEE Virtual Reality Conference, IEEE Computer Society, Los Alamitos, CA, 2002, pp. 217-223. [A shorter version has appeared in: A. Nakano, R.K. Kalia and P. Vashishta. Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations, Computing in Science and Engineering 1(5) (1999), 39-47.
    • (2002) Proceedings of 2002 IEEE Virtual Reality Conference , pp. 217-223
    • Sharma, A.1    Miller, P.2    Liu, X.3    Nakano, A.4    Kalia, R.K.5    Vashishta, P.6    Zhao, W.7    Campbell, T.J.8    Haas, A.9
  • 35
    • 35949006578 scopus 로고
    • Electrostatic potentials for metal-oxide surfaces and interfaces
    • F.H. Streitz and J.W. Mintmire, Electrostatic potentials for metal-oxide surfaces and interfaces, Physical Review B50 (1994), 11996-12003.
    • (1994) Physical Review , vol.B50 , pp. 11996-12003
    • Streitz, F.H.1    Mintmire, J.W.2
  • 36
    • 33645426115 scopus 로고
    • Efficient pseudopotentials for plane-wave calculations
    • N. Troullier and J.L. Martins, Efficient pseudopotentials for plane-wave calculations, Physical Review B43 (1991), 1993-2006.
    • (1991) Physical Review , vol.B43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.L.2
  • 37
    • 0034625286 scopus 로고    scopus 로고
    • Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers
    • M.E. Tuckerman, D.A. Yarne, S.O. Samuelson, A.L. Hughes and G.J. Martyna, Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers, Computer Physics Communications 128 (2000), 333-376.
    • (2000) Computer Physics Communications , vol.128 , pp. 333-376
    • Tuckerman, M.E.1    Yarne, D.A.2    Samuelson, S.O.3    Hughes, A.L.4    Martyna, G.J.5
  • 40
    • 85032667507 scopus 로고    scopus 로고
    • Bounded-error compression of particle data from hierarchical approximation methods
    • ACM/IEEE
    • D.-Y. Yang, A. Grama and V. Sarin, Bounded-error compression of particle data from hierarchical approximation methods, in: Proceedings of SC99, ACM/IEEE, 1999.
    • (1999) Proceedings of SC99
    • Yang, D.-Y.1    Grama, A.2    Sarin, V.3


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