Sparse matrix multiplications for linear scaling electronic structure calculations in an atom‐centered basis set using multiatom blocks
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Yihan Shao | Philip N. Ross | Roi Baer | Chandra Saravanan | Martin Head-Gordon | R. Baer | M. Head‐Gordon | Y. Shao | P. Ross | C. Saravanan
[1] Vanderbilt,et al. Generalization of the density-matrix method to a nonorthogonal basis. , 1994, Physical review. B, Condensed matter.
[2] Christian Ochsenfeld,et al. Locality and Sparsity of Ab Initio One-Particle Density Matrices and Localized Orbitals , 1998 .
[3] Warren J. Hehre,et al. AB INITIO Molecular Orbital Theory , 1986 .
[4] M. Head‐Gordon,et al. Curvy steps for density matrix based energy minimization: tensor formulation and toy applications , 2003 .
[5] Martin Head-Gordon,et al. Fractional tiers in fast multipole method calculations , 1996 .
[6] Eric Schwegler,et al. Linear scaling computation of the Fock matrix , 1997 .
[7] Eric Schwegler,et al. Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build , 1997 .
[8] Daw. Model for energetics of solids based on the density matrix. , 1993, Physical review. B, Condensed matter.
[9] Li,et al. Density-matrix electronic-structure method with linear system-size scaling. , 1993, Physical review. B, Condensed matter.
[10] I. Duff,et al. Direct Methods for Sparse Matrices , 1987 .
[11] Matt Challacombe,et al. A simplified density matrix minimization for linear scaling self-consistent field theory , 1999 .
[12] Michael J. Frisch,et al. Achieving Linear Scaling for the Electronic Quantum Coulomb Problem , 1996, Science.
[13] Stefan Goedecker,et al. Low Complexity Algorithms for Electronic Structure Calculations , 1995 .
[14] Yihan Shao,et al. An improved J matrix engine for density functional theory calculations , 2000 .
[15] Michael J. Frisch,et al. A linear scaling method for Hartree–Fock exchange calculations of large molecules , 1996 .
[16] S. Goedecker. Linear scaling electronic structure methods , 1999 .
[17] Gustavo E. Scuseria,et al. Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms , 1997 .
[18] Trygve Helgaker,et al. Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner , 2001 .
[19] Gustavo E. Scuseria,et al. An O(N) tight-binding study of carbon clusters up to C8640: the geometrical shape of the giant icosahedral fullerenes , 1996 .
[20] Martin Head-Gordon,et al. Chebyshev expansion methods for electronic structure calculations on large molecular systems , 1997 .
[21] Martin Head-Gordon,et al. A J matrix engine for density functional theory calculations , 1996 .
[22] Benny G. Johnson,et al. Linear scaling density functional calculations via the continuous fast multipole method , 1996 .
[23] M. Challacombe. A general parallel sparse-blocked matrix multiply for linear scaling SCF theory , 2000 .
[24] David R. Bowler,et al. Density matrices in O(N) electronic structure calculations: theory and applications , 1998 .
[25] Trygve Helgaker,et al. Direct optimization of the AO density matrix in Hartree-Fock and Kohn-Sham theories , 2000 .
[26] Christian Ochsenfeld,et al. A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme , 1997 .
[27] Michael J. Frisch,et al. Achieving linear scaling in exchange-correlation density functional quadratures , 1996 .
[28] Eric Schwegler,et al. Linear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrix , 1999 .
[29] Christian Ochsenfeld,et al. Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices , 1998 .
[30] Benny G. Johnson,et al. THE CONTINUOUS FAST MULTIPOLE METHOD , 1994 .
[31] David E. Manolopoulos,et al. Canonical purification of the density matrix in electronic-structure theory , 1998 .
[32] Yousef Saad,et al. Iterative methods for sparse linear systems , 2003 .
[33] Gustavo E. Scuseria,et al. Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations , 1997 .
[34] Yuefan Deng,et al. New trends in high performance computing , 2001, Parallel Computing.
[35] Gustavo E. Scuseria,et al. Linear Scaling Density Functional Calculations with Gaussian Orbitals , 1999 .
[36] Yihan Shao,et al. Efficient evaluation of the Coulomb force in density-functional theory calculations , 2001 .
[37] David Feller,et al. Basis Set Selection for Molecular Calculations , 1986 .