Apparatus and methods for predicting physical and chemical prope

Details Apparatus and methods for predicting physical and chemical prope Apparatus and methods for predicting physical and chemical prope

1992-08-26

2000-08-22

Dinh, Dung C.

Data processing: structural design, modeling, simulation, and em

Simulating nonelectrical device or system

Chemical

703 2, 700268, G06F 1750

Patent

active

061065625

ABSTRACT:
Improved methods and apparatus for predicting physical properties of complex materials are provided. The physical properties are predicted from the electronic structure of the material. The electronic structure is determined using an iterative, computer-based technique. The iterative technique has been found to have a rate of convergence at least an order of magnitude faster than prior techniques for determining electronic structures. Among other applications, the invention is used to prepare materials having selected physical properties under selected conditions.

REFERENCES:
patent: 4719582 (1988-01-01), Ishida et al.
patent: 4797842 (1989-01-01), Nackman et al.
patent: 4809202 (1989-02-01), Wolfram
patent: 4819161 (1989-04-01), Konno et al.
patent: 4908781 (1990-03-01), Levinthal et al.
patent: 5260882 (1993-11-01), Bianco et al.
patent: 5331573 (1994-07-01), Balaji et al.
patent: 5420805 (1995-05-01), Still et al.
patent: 5434796 (1995-07-01), Weininger
patent: 5463564 (1995-10-01), Agrafiotis et al.
patent: 5499193 (1996-03-01), Sugawara et al.
Allan et al., "Nonlocal Pseudopotentials in Molecular-Dynamical Density-Functional Theory," Phys. Rev. Lett., 59, 1136-1139 (1987).
Borman, S., "Improved Access to Supercomputers Boosts Chemical Applications," Chemical & Engineering News, Jul. 17, 1989, pp. 29-32, 35-37.
Car, et al., "Unified Approach for Molecular Dynamics and Density-Functional Theory," Phys. Rev. Lett., 55, 2471-2474 (1985).
Davidson, E. R., "The Iterative Calculation of a Few of the Lowest Eigenvalues and Corresponding Eigenvectors of Large Real-Symmetric Matrices", J. Comput. Phys., 17, 87-94, (1975).
Haydock, R., "The Recursive Solution of the Schrodinger Equation," Solid State Physics, 35, 215-294 (1980).
Hestenes, et al., "Methods of Conjugate Gradients for Solving Linear System," J. Res. Nat. Bur. Stand., 49, 409-436, (1952).
Payne, et al., "Molecular Dynamics and ab Initio Total Energy Calculations," Phys. Rev. Lett., 56, 2656, (1986).
Stich, et al., "Conjugate Gradient Minimization of the Energy Functional," Phys. Rev. B., 39, 4997-5004, (1989).
Vanderbilt, et al., "Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals method," Phys. Rev. B., 30, 6118-6130 (1984).
Wood, et al., "A New Method for Diagonalising Large Matrices," J. Phys. A: Math. Gen., 18, 1343-1359 (1985).

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