Promise and challenge of high-performance computing, with examples from molecular modelling

Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 360, Issue 1795, 2002, Pages 1079-1105

  Dunning Jr , Thom H ^a   Harrison, Robert J ^a   Feller, David ^a   Xantheas, Sotiris S ^a  

^a North Carolina Supercomputing Center   (United States)

Author keywords

Computational chemistry; Ecce; High performance computing; NWChem; Water dusters; Water carbon structure interactions

Indexed keywords

CARBON; CARBON FIBER; WATER;

ALGORITHM; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER ANALYSIS; COMPUTER PROGRAM; COMPUTER SIMULATION; COMPUTER SYSTEM; CONFORMATION; INFORMATION RETRIEVAL; MACROMOLECULE; METHODOLOGY; NANOTECHNOLOGY; REVIEW;

ALGORITHMS; CARBON; COMPUTER SIMULATION; COMPUTER SYSTEMS; COMPUTING METHODOLOGIES; INFORMATION STORAGE AND RETRIEVAL; MACROMOLECULAR SUBSTANCES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOTECHNOLOGY; SOFTWARE; SOFTWARE DESIGN; WATER;

EID: 1842866584     PISSN: 1364503X     EISSN: None     Source Type: Journal    
DOI: 10.1098/rsta.2002.0984     Document Type: Conference Paper

References (47)

1. Blue Gene. A vision for protein science using a petaflop supercomputer
2. Challenges of future high-end computing
3. Development of transferable interaction potentials for water. I. Prominent features of the water dimer potential energy surface
4. Development of transferable interaction potentials for water. III. Re-parameterization of an all-atom polarizable rigid model (TTM2-R) from first principles
5. The parameterization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n = 2-21) and the phonon spectrum of ice Ih
6. Towards automatic synthesis of high-performance codes for electronic structure calculations: Data locality optimization
7. Liquid water with an ab initio potential: X-ray and neutron scattering from 238 to 368 K
8. 2O complexes: Experiment and simulation
9. Molecular dynamics study of water clusters, liquid, and liquid-vapor interface of water with many-body potentials
10. A road map for the calculation of molecular binding energies
11. Basis sets: Correlation consistent
12. Application of systematic sequences of wave functions to the water dimer
13. The strength of the benzene-water hydrogen bond
14. Estimating the strength of the water/single-layer graphite interaction
15. Hydrogen bond energy of the water dimer
16. n (n = 1-3) clusters
17. Determination of heats of adsorption on carbon blacks and bone mineral by chromatography using the eluted pulse technique
18. n, n = 1, 2
19. A new version of the fast multiple method for the Laplace equation in three dimensions
20. A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation mentods
21. The contribution of many-body terms to the interaction energy of small water-clusters: A comparison of ab-initio and accurate model potentials
22. A high-quality X-ray scattering experiment on liquid water at ambient conditions
23. Helical microtubules of graphic carbon
24. High-performance computational chemistry: An overview of NWChem, a distributed parallel application
25. 12-Dependent wavefunctions
26. Formation of ordered ice nanotubes inside carbon nanotubes
27. Characterization of a cage form of the water hexamer
28. Accurate structures and binding energies for small water clusters: The water trimer
29. Global arrays: A nonuniform memory access programming model for high-performance computers
30. Liquid water with an ab initio potential: X-ray and neutron scattering from 238 to 368 K
31. Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices
32. Molecular dynamics study of liquid water
33. Dynamical fluctuating charge force fields: Application to liquid water
34. The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
35. What can X-ray scattering tell us about the radial distribution functions of water?
36. A polarizable model for water using distributed charge sites
37. Polarization model for water and its ionic dissociation products
38. The electrostatic field at a graphite surface and its effect on molecule-solid interactions
39. n, n = 21, described by an empirical potential
40. n n = 1-6. II. Analysis of many-body interactions
41. Cooperativity and hydrogen bonding network
42. Development of transferable interaction potentials for water. II. Accurate energetics of the first few water clusters from first principles