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pro vyhledávání: '"S., Gabriel A. Gerez"'
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:
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