Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

[1]  Martin Head-Gordon,et al.  Hartree-Fock exchange computed using the atomic resolution of the identity approximation. , 2008, The Journal of chemical physics.

[2]  Richard A Friesner,et al.  Pseudospectral time-dependent density functional theory. , 2008, The Journal of chemical physics.

[3]  Dana Vuzman,et al.  Double-hybrid functionals for thermochemical kinetics. , 2008, The journal of physical chemistry. A.

[4]  F. Neese,et al.  Double-hybrid density functional theory for excited electronic states of molecules. , 2007, The Journal of chemical physics.

[5]  F. Neese,et al.  Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals , 2007 .

[6]  F. Neese,et al.  Bis(α-diimine)nickel Complexes: Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)2]z (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study , 2007 .

[7]  R. Lindh,et al.  Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals. , 2007, The Journal of chemical physics.

[8]  F. Neese,et al.  Spectroscopic and computational evaluation of the structure of the high-spin Fe(IV)-oxo intermediates in taurine: alpha-ketoglutarate dioxygenase from Escherichia coli and its His99Ala ligand variant. , 2007, Journal of the American Chemical Society.

[9]  Yihan Shao,et al.  An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis , 2007, J. Comput. Chem..

[10]  F. Neese,et al.  Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications. , 2007, The Journal of chemical physics.

[11]  Frank Neese,et al.  Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations. , 2007, Chemistry.

[12]  S. Grimme,et al.  How to compute isomerization energies of organic molecules with quantum chemical methods. , 2007, The Journal of organic chemistry.

[13]  Joseph E. Subotnik,et al.  Linear scaling density fitting. , 2006, The Journal of chemical physics.

[14]  S. Grimme,et al.  Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects. , 2006, Physical chemistry chemical physics : PCCP.

[15]  Frank Neese,et al.  Vibrational markers for the open-shell character of transition metal bis-dithiolenes: an infrared, resonance raman, and quantum chemical study. , 2006, Journal of the American Chemical Society.

[16]  Stefan Grimme,et al.  Consistent theoretical description of 1,3-dipolar cycloaddition reactions. , 2006, The journal of physical chemistry. A.

[17]  F. Neese,et al.  Effect of N-methylation of macrocyclic amine ligands on the spin state of iron(III): a tale of two fluoro complexes. , 2006, Inorganic chemistry.

[18]  S. Grimme Semiempirical hybrid density functional with perturbative second-order correlation. , 2006, The Journal of chemical physics.

[19]  F. Weigend,et al.  Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.

[20]  Yixiang Cao,et al.  Nuclear-magnetic-resonance shielding constants calculated by pseudospectral methods. , 2005, The Journal of chemical physics.

[21]  R. Friesner Ab initio quantum chemistry: methodology and applications. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[22]  Frederick R. Manby,et al.  Fast Hartree–Fock theory using local density fitting approximations , 2004 .

[23]  F. Weigend,et al.  Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr , 2003 .

[24]  Frank Neese,et al.  An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix , 2003, J. Comput. Chem..

[25]  Marek Sierka,et al.  Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation , 2003 .

[26]  S. Grimme Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies , 2003 .

[27]  Florian Weigend,et al.  A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency , 2002 .

[28]  F. Neese,et al.  Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals , 2002 .

[29]  M. Head‐Gordon,et al.  Fast evaluation of a linear number of local exchange matrices , 2002 .

[30]  Mark S. Gordon,et al.  New parallel optimal‐parameter fast multipole method (OPFMM) , 2001, J. Comput. Chem..

[31]  A. Görling,et al.  Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules , 2001 .

[32]  R A Friesner,et al.  Large-scale ab initio quantum chemical calculations on biological systems. , 2001, Accounts of chemical research.

[33]  B. Dunlap,et al.  Robust and variational fitting: Removing the four-center integrals from center stage in quantum chemistry , 2000 .

[34]  F. Neese Approximate second-order SCF convergence for spin unrestricted wavefunctions , 2000 .

[35]  R. Friesner,et al.  Efficient pseudospectral methods for density functional calculations , 2000 .

[36]  G. Scuseria,et al.  Range definitions for Gaussian-type charge distributions in fast multipole methods , 1999 .

[37]  M. Head‐Gordon,et al.  A multipole acceptability criterion for electronic structure theory , 1998 .

[38]  Holger Patzelt,et al.  RI-MP2: optimized auxiliary basis sets and demonstration of efficiency , 1998 .

[39]  Christian Ochsenfeld,et al.  Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices , 1998 .

[40]  Matthias Krack,et al.  AN ADAPTIVE NUMERICAL INTEGRATOR FOR MOLECULAR INTEGRALS , 1998 .

[41]  Florian Weigend,et al.  Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials , 1997 .

[42]  Rick A. Kendall,et al.  The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development , 1997 .

[43]  F. Weigend,et al.  RI-MP2: first derivatives and global consistency , 1997 .

[44]  Eric Schwegler,et al.  Linear scaling computation of the Fock matrix , 1997 .

[45]  L. Curtiss,et al.  Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation , 1997 .

[46]  G. Scuseria,et al.  Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM) , 1996 .

[47]  Eric Schwegler,et al.  Fast assembly of the Coulomb matrix: A quantum chemical tree code , 1996 .

[48]  Martin Head-Gordon,et al.  A J matrix engine for density functional theory calculations , 1996 .

[49]  Benny G. Johnson,et al.  Comment on “a generalized fast multipole approach for Hartree-Fock and density functional computations” , 1996 .

[50]  G. Scuseria,et al.  Analytic energy gradients for the Gaussian very fast multipole method (GvFMM) , 1996 .

[51]  Jan Almlöf,et al.  THE COULOMB OPERATOR IN A GAUSSIAN PRODUCT BASIS , 1995 .

[52]  C. Wüllen A hybrid method for the evaluation of the matrix elements of the Coulomb potential , 1995 .

[53]  Marco Häser,et al.  Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290) , 1995 .

[54]  D R Yarkony,et al.  Modern electronic structure theory , 1995 .

[55]  Nicholas C. Handy,et al.  A Kohn-Sham method involving the direct determination of the Coulomb potential on a numerical grid , 1994 .

[56]  Benny G. Johnson,et al.  THE CONTINUOUS FAST MULTIPOLE METHOD , 1994 .

[57]  Martin Head-Gordon,et al.  Derivation and efficient implementation of the fast multipole method , 1994 .

[58]  Daniel T. Mainz,et al.  New pseudospectral algorithms for electronic structure calculations: Length scale separation and analytical two‐electron integral corrections , 1994 .

[59]  A. Schäfer,et al.  Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr , 1994 .

[60]  Benny G. Johnson,et al.  A simple yet powerful upper bound for Coulomb integrals , 1994 .

[61]  J. Almlöf,et al.  Integral approximations for LCAO-SCF calculations , 1993 .

[62]  Stefan Brode,et al.  Parallel direct SCF and gradient program for workstation clusters , 1993, J. Comput. Chem..

[63]  Benny G. Johnson,et al.  A standard grid for density functional calculations , 1993 .

[64]  Martin W. Feyereisen,et al.  Use of approximate integrals in ab initio theory. An application in MP2 energy calculations , 1993 .

[65]  A. Becke A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .

[66]  Jan Almlöf,et al.  General methods for geometry and wave function optimization , 1992 .

[67]  Hans W. Horn,et al.  Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters , 1992 .

[68]  Hans W. Horn,et al.  Fully optimized contracted Gaussian basis sets for atoms Li to Kr , 1992 .

[69]  Itai Panas,et al.  A fragment multipole approach to long-range Coulomb interactions in Hartree-Fock calculations on large systems , 1992 .

[70]  Itai Panas,et al.  ABINITIO METHODS FOR LARGE SYSTEMS , 1991 .

[71]  Hans Horn,et al.  Prescreening of two‐electron integral derivatives in SCF gradient and Hessian calculations , 1991 .

[72]  R. Friesner,et al.  Pseudospectral Hartree-Fock gradient calculations , 1991 .

[73]  Richard A. Friesner,et al.  Pseudospectral Hartree–Fock theory: Applications and algorithmic improvements , 1990 .

[74]  A. Becke A multicenter numerical integration scheme for polyatomic molecules , 1988 .

[75]  Richard A. Friesner,et al.  Solution of the Hartree–Fock equations for polyatomic molecules by a pseudospectral method , 1987 .

[76]  Richard A. Friesner,et al.  Solution of the Hartree–Fock equations by a pseudospectral method: Application to diatomic molecules , 1986 .

[77]  Richard A. Friesner,et al.  Solution of self-consistent field electronic structure equations by a pseudospectral method , 1985 .

[78]  J. Almlöf,et al.  Principles for a direct SCF approach to LICAO–MOab‐initio calculations , 1982 .

[79]  John R. Sabin,et al.  On some approximations in applications of Xα theory , 1979 .

[80]  E. Davidson,et al.  One- and two-electron integrals over cartesian gaussian functions , 1978 .

[81]  Evert Jan Baerends,et al.  Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure , 1973 .

[82]  J. L. Whitten,et al.  Coulombic potential energy integrals and approximations , 1973 .

[83]  R. Friesner,et al.  Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis. , 2005, Annual review of physical chemistry.

[84]  Brett I. Dunlap,et al.  Robust and variational fitting , 2000 .

[85]  R. Ahlrichs,et al.  Efficient molecular numerical integration schemes , 1995 .

[86]  T. Lybrand,et al.  Supercomputer Chemistry Structure, Dynamics, and Biochemical Applications , 1990 .

[87]  Marco Häser,et al.  Improvements on the direct SCF method , 1989 .