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of 218
pro vyhledávání: '"Jensen, Stig"'
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoids the inaccuracies of traditional force calculations using the Hellma
Externí odkaz:
http://arxiv.org/abs/2410.02299
Autor:
Bjørgve, Magnar, Tantardini, Christian, Jensen, Stig Rune, S., Gabriel A. Gerez, Wind, Peter, Eikås, Roberto Di Remigio, Dinvay, Evgueni, Frediani, Luca
Publikováno v:
J. Chem. Phys. 160, 162502 (2024)
Wavelets and Multiwavelets have lately been adopted in Quantum Chemistry to overcome challenges presented by the two main families of basis sets: Gaussian atomic orbitals and plane waves. In addition to their numerical advantages (high precision, loc
Externí odkaz:
http://arxiv.org/abs/2402.08377
Autor:
Brakestad, Anders, Jensen, Stig Rune, Tantardini, Christian, Pitteloud, Quentin, Wind, Peter, Uzulis, Janis, Gulans, Andris, Hopmann, Kathrin Helen, Frediani, Luca
Publikováno v:
J. Chem. Theory Comput. 20, 2, 728 (2024)
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effect are strongest in the nuclear region, where the description of ele
Externí odkaz:
http://arxiv.org/abs/2310.02149
Autor:
Tantardini, Christian, Eikås, Roberto Di Remigio, Bjørgve, Magnar, Jensen, Stig Rune, Frediani, Luca
Publikováno v:
J. Chem. Theory Comput. 20, 2, 882 (2024)
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum chemical method
Externí odkaz:
http://arxiv.org/abs/2309.16183
Autor:
S., Gabriel A. Gerez, Eikås, Roberto Di Remigio, Jensen, Stig Rune, Bjørgve, Magnar, Frediani, Luca
We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many e
Externí odkaz:
http://arxiv.org/abs/2211.02461
Autor:
Wind, Peter, Bjørgve, Magnar, Brakestad, Anders, S., Gabriel A. Gerez, Jensen, Stig Rune, Eikås, Roberto Di Remigio, Frediani, Luca
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more than a thousa
Externí odkaz:
http://arxiv.org/abs/2210.01011
Autor:
Jensen, Stig Rune, Saha, Santanu, Flores-Livas, José A., Huhn, William, Blum, Volker, Goedecker, Stefan, Frediani, Luca
Publikováno v:
J. Phys. Chem. Lett., 2017, 8 (7), pp 1449-1457
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy. These quasi-ex
Externí odkaz:
http://arxiv.org/abs/1702.00957
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