Low-rank factorization of electron integral tensors and its application in electronic structure theory
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[1] Konstantinos I. Karantasis,et al. Parallelization of Reordering Algorithms for Bandwidth and Wavefront Reduction , 2014, SC14: International Conference for High Performance Computing, Networking, Storage and Analysis.
[2] C. Ochsenfeld,et al. Cholesky-decomposed density MP2 with density fitting: accurate MP2 and double-hybrid DFT energies for large systems. , 2014, The Journal of chemical physics.
[3] Reinhold Schneider,et al. Tensor-Structured Factorized Calculation of Two-Electron Integrals in a General Basis , 2013, SIAM J. Sci. Comput..
[4] Tjerk P. Straatsma,et al. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations , 2010, Comput. Phys. Commun..
[5] Jörg Kussmann,et al. Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory. , 2007, The Journal of chemical physics.
[6] 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.
[7] Josef Paldus,et al. A Critical Assessment of Coupled Cluster Method in Quantum Chemistry , 2007 .
[8] R. Bartlett,et al. Coupled-cluster theory in quantum chemistry , 2007 .
[9] Joseph E. Subotnik,et al. Linear scaling density fitting. , 2006, The Journal of chemical physics.
[10] Markus Reiher,et al. Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings. , 2005, The Journal of chemical physics.
[11] Thomas Bondo Pedersen,et al. Reduced scaling in electronic structure calculations using Cholesky decompositions , 2003 .
[12] Frederick R. Manby,et al. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations , 2003 .
[13] Karol Kowalski,et al. Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches , 2002 .
[14] Florian Weigend,et al. A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency , 2002 .
[15] M. Head‐Gordon,et al. Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group , 2002 .
[16] Alistair P. Rendell,et al. COUPLED-CLUSTER THEORY EMPLOYING APPROXIMATE INTEGRALS : AN APPROACH TO AVOID THE INPUT/OUTPUT AND STORAGE BOTTLENECKS , 1994 .
[17] J. Almlöf,et al. Integral approximations for LCAO-SCF calculations , 1993 .
[18] Martin W. Feyereisen,et al. Use of approximate integrals in ab initio theory. An application in MP2 energy calculations , 1993 .
[19] I. Duff,et al. THE USE OF PROFILE REDUCTION ALGORITHMS WITH A FRONTAL CODE , 1989 .
[20] M. Head‐Gordon,et al. A fifth-order perturbation comparison of electron correlation theories , 1989 .
[21] I. Røeggen,et al. On the Beebe-Linderberg two-electron integral approximation , 1986 .
[22] S. Sloan. An algorithm for profile and wavefront reduction of sparse matrices , 1986 .
[23] J. Pasciak,et al. Computer solution of large sparse positive definite systems , 1982 .
[24] R. Bartlett,et al. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .
[25] Alan George,et al. A linear time implementation of the reverse Cuthill-McKee algorithm , 1980, BIT.
[26] John R. Sabin,et al. On some approximations in applications of Xα theory , 1979 .
[27] D. Rose,et al. Generalized nested dissection , 1977 .
[28] N. H. Beebe,et al. Simplifications in the generation and transformation of two‐electron integrals in molecular calculations , 1977 .
[29] J. L. Whitten,et al. Coulombic potential energy integrals and approximations , 1973 .
[30] E. Cuthill,et al. Reducing the bandwidth of sparse symmetric matrices , 1969, ACM '69.
[31] J. Cizek. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .
[32] F. Coester,et al. Short-range correlations in nuclear wave functions , 1960 .
[33] F. Coester,et al. Bound states of a many-particle system , 1958 .
[34] V. Khoromskaia,et al. Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals , 2014, Comput. Phys. Commun..
[35] Vipin Kumar,et al. A Parallel Algorithm for Multilevel Graph Partitioning and Sparse Matrix Ordering , 1998, J. Parallel Distributed Comput..
[36] Josef Paldus,et al. Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B H 3 Molecule , 1972 .