Search for author: E. Rudberg

Found: 11 entries.

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1.

Basis Set Dependence of Solute-Solvent Interaction Energy of Benzene in Water: A HF/DFT study L. Bondesson, E. Rudberg, Y. Luo and P. Sałek J. Comput. Chem. 29(11), 1725-1732 (2008) DOI: 10.1002/jcc.20930

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2.

Hartree-Fock calculations with linearly scaling memory usage E. Rudberg, E.H. Rubensson and P. Sałek J. Chem. Phys. 128, 184106 (2008) DOI: 10.1063/1.2918357

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3.

Rotations of occupied invariant subspaces in self-consistent field calculations E.H. Rubensson, E. Rudberg and P. Sałek J. Math. Phys. 49, 032103 (2008) DOI: 10.1063/1.2884588

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4.

Truncation of small matrix elements based on the Euclidean norm for blocked data structures E.H. Rubensson, E. Rudberg and P. Sałek J. Comput. Chem., Volume 30 Issue 6, Pages 974 - 977 (2008) DOI: 10.1002/jcc.21120

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5.

A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations E.H. Rubensson, E. Rudberg and P. Sałek J. Comput. Chem., 28, 2531 (2007) DOI: 10.1002/jcc.20691

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6.

A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution L. Bondesson, E. Rudberg, Y. Luo and P. Sałek J. Phys. Chem. B, 111 (34), 10320 -10328, 2007

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7.

Non-local exchange interaction removes half-metallicity in graphene nanoribbons E. Rudberg, P. Sałek and Y. Luo Nano Letters, 8, 2211 (2007)

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8.

Sparse Matrix Algebra for Quantum Modeling of Large Systems E.H. Rubensson, E. Rudberg and P. Sałek Lecture Notes in Computer Science, 4699, 90-99 (2007) DOI: 10.1007/978-3-540-75755-9_11 Attached: para06-art.pdf

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9.

Efficient implementation of the fast multipole method E. Rudberg and P. Sałek J. Chem. Phys. 125, 084106 (2006)

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10.

Heisenberg exchange in dinuclear manganese complexes: A density functional theory study E. Rudberg, P. Sałek, Z. Rinkevicius and H. Ågren J. Chem. Theory and Comput. 2(4), 981-989 (2006)

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11.

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory E. Rudberg, P. Sałek, T. Helgaker and H. Ågren J. Chem. Phys. 123, 184108 (2005)

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