Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Eikås, Roberto Di Remigio"'
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive Informational
Externí odkaz:
http://arxiv.org/abs/2405.15422
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
The many-body wave function of an $N$-electron system within a relativistic framework can be described by the Dirac equation. Unfortunately, the Dirac operator $\hat{\mathfrak{D}}$ is unbounded and in case we would describe anions we will observe the
Externí odkaz:
http://arxiv.org/abs/2311.03290
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
Akademický článek
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Akademický článek
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Autor:
Wind, Peter, Bjørgve, Magnar, Brakestad, Anders, Gerez S., Gabriel A., Jensen, Stig Rune, Eikås, Roberto Di Remigio, Frediani, Luca
Publikováno v:
Journal of Chemical Theory & Computation; 1/10/2023, Vol. 19 Issue 1, p137-146, 10p