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The ab-initio density matrix renormalization group in practice
The ab-initio density matrix renormalization group in practice
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The ab-initio density matrix renormalization group in practice

Olivares-Amaya, Roberto ; Hu, Weifeng ; Nakatani, Naoki ; Sharma, Sandeep ; Yang, Jun ; Chan, Garnet Kin-Lic

The Journal of chemical physics, 2015-01, Vol.142 (3), p.034102-034102 [Periódico revisado por pares]

United States: American Institute of Physics

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2
Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
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Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Riplinger, Christoph ; Pinski, Peter ; Becker, Ute ; Valeev, Edward F ; Neese, Frank

The Journal of chemical physics, 2016-01, Vol.144 (2), p.024109-024109 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
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Consistent structures and interactions by density functional theory with small atomic orbital basis sets

Grimme, Stefan ; Brandenburg, Jan Gerit ; Bannwarth, Christoph ; Hansen, Andreas

The Journal of chemical physics, 2015-08, Vol.143 (5), p.054107-054107 [Periódico revisado por pares]

United States: American Institute of Physics

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4
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
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The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

DiStasio, Jr, Robert A ; Santra, Biswajit ; Li, Zhaofeng ; Wu, Xifan ; Car, Roberto

The Journal of chemical physics, 2014-08, Vol.141 (8), p.084502-084502 [Periódico revisado por pares]

United States: American Institute of Physics

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5
Improved initial guess for minimum energy path calculations
Improved initial guess for minimum energy path calculations
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Improved initial guess for minimum energy path calculations

Smidstrup, Søren ; Pedersen, Andreas ; Stokbro, Kurt ; Jónsson, Hannes

The Journal of chemical physics, 2014-06, Vol.140 (21), p.214106-214106 [Periódico revisado por pares]

United States: American Institute of Physics

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6
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
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Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Nikiforov, Alexander ; Gamez, Jose A ; Thiel, Walter ; Huix-Rotllant, Miquel ; Filatov, Michael

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124122-124122 [Periódico revisado por pares]

United States: American Institute of Physics

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7
New tools for the systematic analysis and visualization of electronic excitations. II. Applications
New tools for the systematic analysis and visualization of electronic excitations. II. Applications
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New tools for the systematic analysis and visualization of electronic excitations. II. Applications

Plasser, Felix ; Bäppler, Stefanie A ; Wormit, Michael ; Dreuw, Andreas

The Journal of chemical physics, 2014-07, Vol.141 (2), p.024107-024107 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
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Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

Bučko, Tomáš ; Lebègue, Sébastien ; Ángyán, János G ; Hafner, Jürgen

The Journal of chemical physics, 2014-07, Vol.141 (3), p.034114-034114 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Redesign of the DFT/MRCI Hamiltonian
Redesign of the DFT/MRCI Hamiltonian
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Redesign of the DFT/MRCI Hamiltonian

Lyskov, Igor ; Kleinschmidt, Martin ; Marian, Christel M.

The Journal of chemical physics, 2016-01, Vol.144 (3), p.034104-034104 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Comparison of different moment-closure approximations for stochastic chemical kinetics
Comparison of different moment-closure approximations for stochastic chemical kinetics
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Comparison of different moment-closure approximations for stochastic chemical kinetics

Schnoerr, David ; Sanguinetti, Guido ; Grima, Ramon

The Journal of chemical physics, 2015-11, Vol.143 (18), p.185101-185101 [Periódico revisado por pares]

United States: American Institute of Physics

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