Bilde av Frediani, Luca
Foto: Ukjent

Luca Frediani


Professor, Teoretisk og berengningsbasert kjemi, Hylleraas-senteret


  • Evgueni Dinvay, Yuliya Zabelina, Luca Frediani :
    Multiresolution of the one dimensional free-particle propagator
    arXiv.org 2024 DOI
  • Magnar Bjørgve, Christian Tantardini, Stig Rune Jensen, Gabriel Adolfo Gerez Sazo, Peter Ariaan Wind, Roberto Di Remigio Eikås m.fl.:
    VAMPyR—A high-level Python library for mathematical operations in a multiwavelet representation
    Journal of Chemical Physics 2024 ARKIV / DOI
  • Christian Tantardini, Roberto Di Remigio, Magnar Bjørgve, Stig Rune Jensen, Luca Frediani :
    Full Breit Hamiltonian in the Multiwavelets Framework
    Journal of Chemical Theory and Computation 2024 ARKIV / DOI
  • Quentin Grégoire Pitteloud, Peter Ariaan Wind, Stig Rune Jensen, Luca Frediani, Frank Jensen :
    Quantifying Intramolecular Basis Set Superposition Errors
    Journal of Chemical Theory and Computation 2023 ARKIV / DOI
  • Anders Brakestad, Stig Rune Jensen, Christian Tantardini, Quentin Gregoire Pitteloud, Peter Ariaan Wind, Jānis Užulis m.fl.:
    Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark
    Journal of Chemical Theory and Computation 2023 ARKIV / DOI
  • Gabriel Adolfo Gerez Sazo, Roberto Di Remigio Eikås, Stig Rune Jensen, Magnar Bjørgve, Luca Frediani :
    Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework
    Journal of Chemical Theory and Computation 2023 ARKIV / DOI
  • Stig Rune Jensen, Antoine Pacifique Romain Durdek, Magnar Bjørgve, Peter Wind, Tor Flå, Luca Frediani :
    Kinetic energy-free Hartree–Fock equations: an integral formulation
    Journal of Mathematical Chemistry 2022 ARKIV / DOI
  • Anders Brakestad, Peter Wind, Stig Rune Jensen, Luca Frediani, Kathrin Helen Hopmann :
    Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors
    Journal of Chemical Physics 2021 ARKIV / DOI
  • Anders Brakestad, Stig Rune Jensen, Peter Wind, Marco D'Alessandro, Luigi Genovese, Kathrin Helen Hopmann m.fl.:
    Static polarizabilities at the basis set limit: A benchmark of 124 species
    Journal of Chemical Theory and Computation 2020 ARKIV / DOI
  • Roberto Di Remigio, Arnfinn Hykkerud Steindal, Krzysztof Mozgawa, Ville Weijo, Hui Cao, Luca Frediani :
    PCMSolver: An open‐source library for solvation modeling
    International Journal of Quantum Chemistry 2019 FULLTEKST / ARKIV / DOI
  • Roberto Di Remigio, Tommaso Giovannini, Matteo Ambrosetti, Chiara Cappelli, Luca Frediani :
    Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions
    Journal of Chemical Theory and Computation 2019 ARKIV / DOI
  • Luca Frediani, Oliviero Andreussi, Heather J. Kulik :
    Coding solvation: challenges and opportunities
    International Journal of Quantum Chemistry 2019 FULLTEKST / DOI
  • Carles Curutchet, Lorenzo Cupellini, Jacob Kongsted, Stefano Corni, Luca Frediani, Arnfinn Hykkerud Steindal m.fl.:
    Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models
    Journal of Chemical Theory and Computation 2018 DOI
  • Nils Schieschke, Roberto Di Remigio, Luca Frediani, Johannes Heuser, Sebastian Höfener :
    Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties
    Journal of Computational Chemistry 2017 DOI
  • Stig Rune Jensen, Santanu Saha, Jose A Flores-Livas, William Huhn, Volker Blum, Stefan Goedecker m.fl.:
    The Elephant in the Room of Density Functional Theory Calculations
    The Journal of Physical Chemistry Letters 2017 ARKIV / DOI
  • Roberto Di Remigio, Michal Repisky, Stanislav Komorovsky, Peter Hrobárik, Luca Frediani, Kenneth Ruud :
    Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
    Molecular Physics 2017 DATA / ARKIV / DOI
  • Krzysztof Mozgawa, Luca Frediani :
    Electronic structure of small surfactants: a continuum solvation study
    Journal of Physical Chemistry C 2016 ARKIV / DOI
  • Roberto Di Remigio, Maarten Beerepoot, Yann Cornaton, Magnus Ringholm, Arnfinn Hykkerud Steindal, Kenneth Ruud :
    Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation
    Physical Chemistry, Chemical Physics - PCCP 2016 DATA / FULLTEKST / ARKIV / DOI
  • Stig Rune Jensen, Tor Flå, Dan Johan Jonsson, Rune Sørland Monstad, Kenneth Ruud, Luca Frediani :
    Magnetic properties with multiwavelets and DFT: The complete basis set limit achieved
    Physical Chemistry, Chemical Physics - PCCP 2016 ARKIV / DOI
  • Roberto Di Remigio, Krzysztof Mozgawa, Hui Cao, Ville Weijo, Luca Frediani :
    A polarizable continuum model for molecules at spherical diffuse interfaces
    Journal of Chemical Physics 2016 ARKIV / DOI
  • Antoine Pacifique Romain Durdek, Stig Rune Jensen, Jonas Juselius, Peter Wind, Tor Flå, Luca Frediani :
    Adaptive order polynomial algorithm in a multi-wavelet representation scheme
    Applied Numerical Mathematics 2015 ARKIV / DOI
  • Roberto Di Remigio, Radovan Bast, Luca Frediani, Trond Saue :
    Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation and Application to the Group 16 Dihydrides H2X (X= O, S, Se, Te, Po)
    Journal of Physical Chemistry A 2015 ARKIV / DOI
  • Monica Bugeanu, Roberto Di Remigio, Krzysztof Mozgawa, Simen Sommerfelt Reine, Helmut Harbrecht, Luca Frediani :
    Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements
    Physical Chemistry, Chemical Physics - PCCP 2015 ARKIV / DOI
  • Luca Frediani, Dage Sundholm :
    Real-space numerical grid methods in quantum chemistry
    Physical Chemistry, Chemical Physics - PCCP 2015 ARKIV / DOI
  • Kathrin Helen Hopmann, Luca Frediani, Annette Bayer :
    Iridium-PHOX-mediated alkene hydrogenation: Isomerization influences the stereochemical outcome
    Organometallics 2014 ARKIV / DOI
  • Kestutis Aidas, Celestino Angeli, Keld L. Bak, Vebjørn Bakken, Radovan Bast, Linus Boman m.fl.:
    The Dalton quantum chemistry program system
    Wiley Interdisciplinary Reviews. Computational Molecular Science 2014 ARKIV / DOI
  • Krzysztof Mozgawa, Benedetta Mennucci, Luca Frediani :
    Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions
    Journal of Physical Chemistry C 2014 ARKIV / DOI
  • Stig Rune Jensen, Jonas Juselius, Antoine Pacifique Romain Durdek, Tor Flå, Peter Wind, Luca Frediani :
    Linear scaling Coulomb interaction in the multiwavelet basis, a parallel implementation
    International Journal of Modeling, Simulation, and Scientific Computing 2014 ARKIV / DOI
  • Luca Frediani, Eirik Fossgaard, Tor Flå, Kenneth Ruud :
    Fully adaptive algorithms for multivariate integral equations using the non-standard form and multiwavelets with applications to the Poisson and bound-state Helmholtz kernels in three dimensions
    Molecular Physics 2013 DOI
  • Maarten Beerepoot, Arnfinn Hykkerud Steindal, Jacob Kongsted, Bjørn Olav Brandsdal, Luca Frediani, Kenneth Ruud :
    A polarizable embedding DFT study of one-photon absorption in fluorescent proteins
    Physical Chemistry, Chemical Physics - PCCP 2013 DOI
  • Arnfinn Hykkerud Steindal, Jógvan Magnus Haugaard Olsen, Kenneth Ruud, Luca Frediani, Jacob Kongsted :
    A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein
    Physical Chemistry, Chemical Physics - PCCP 2012 ARKIV / DOI
  • Arnfinn Hykkerud Steindal, Jógvan Magnus Haugaard Olsen, Luca Frediani, Jacob Kongsted, Kenneth Ruud :
    Parallelization of the polarizable embedding scheme for higher-order response functions
    Molecular Physics 2012 DOI
  • Arnfinn Hykkerud Steindal, Kenneth Ruud, Luca Frediani, Kestutis Aidas, Jacob Kongsted :
    Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method
    Journal of Physical Chemistry B 2011 DOI
  • Ville Weijo, Maharavo Randrianarivony, Helmut Harbrecht, Luca Frediani :
    Wavelet Formulation of the Polarizable Continuum Model
    Journal of Computational Chemistry 2010 DOI
  • Ville Weijo, Benedetta Mennucci, Luca Frediani :
    Toward a General Formulation of Dispersion Effects for Solvation Continuum Models
    Journal of Chemical Theory and Computation 2010 DOI
  • Quentin Gregoire Pitteloud, Stig Rune Jensen, Christian Tantardini, Luca Frediani :
    Multiwavelets and relativity: Advances towards high-precision relativistic methods in real space
    2024
  • Luca Frediani :
    Relativistic calculations with Multiwavelets and DFT
    2024
  • Luca Frediani :
    A journey on the Multiwavelet train in a Quantum Chemistry landscape
    2023
  • Quentin Gregoire Pitteloud, Anders Brakestad, Stig Rune Jensen, Christian Tantardini, Andris Gulans, Kathrin Helen Hopmann m.fl.:
    Scalar relativistic effects with Multiwavelets: Implementation and benchmark
    2023
  • Luca Frediani :
    DFT at the Basis Set Limit with Multiwavelets: from Benchmarks to Large Scale Systems
    2022
  • Luca Frediani :
    Benchmarking and validating electronic structure at the basis set limit with Multiwavelets
    2022
  • Peter Wind, Magnar Bjørgve, Anders Brakestad, Gabriel Gerez, Stig Rune Jensen, Roberto Di Remigio m.fl.:
    MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties
    Journal of Chemical Theory and Computation 2022 DOI
  • Luca Frediani :
    DFT at the Basis Set Limit with Multiwavelets: from Benchmarks to Large Scale Systems
    2022
  • Anders Andersen, Stian Normann Anfinsen, Luca Frediani :
    Fremragende læring med beregningsorientert programmering
    Nordic Journal of STEM Education 2019 FULLTEKST / SAMMENDRAG
  • Anders Andersen, Stian Normann Anfinsen, Luca Frediani :
    Fremragende læring med beregningsorientert programmering
    2019
  • Luca Frediani :
    MRChem: Quantum Chemistry at the basis set limit with Multiwavelets
    2019
  • Luca Frediani, Kathrin Helen Hopmann, Trond Jørgensen, Arne O. Smalås :
    Hvordan kan UiTs restrukturering gjøres mer hensiktsmessig?
    Nordlys 21. juni 2017 FULLTEKST
  • Tor Flå, Luca Frediani, Kenneth Ruud :
    Mer enn matematiske krusninger
    Nordlys 22. mai 2017 FULLTEKST
  • Luca Frediani :
    Density Functional Theory at the Basis Set Limit with Multiwavelets
    2015 ARKIV
  • Roberto Di Remigio, Luca Frediani :
    A modular implementation of the Polarizable Continuum Model for Solvation
    2014

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    Undervisning

    KJE-2001, Teoretisk kjemi og spektroskopi

    KJE-2001 gis som regel på norsk, men engelsk vil bli brukt dersom utvekslingsstudenter deltar.