Luca Frediani
Evgueni,
Rasmus,
Luca
:
Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems
arXiv.org 2025
Moritz,
Jonas A.,
Stig Rune,
Stefan,
Luca
:
Noise-Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
Journal of Physical Chemistry A 2025 DOI
Martina,
Luca,
Evgueni,
Christian
:
Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRG
arXiv.org 2025
Evgueni,
Yuliya,
Luca
:
Multiresolution of the one dimensional free-particle propagator
arXiv.org 2024 DOI
Christian,
Roberto Di,
Magnar,
Stig Rune,
Luca
:
Full Breit Hamiltonian in the Multiwavelets Framework
Evgueni,
Yuliya,
Luca
:
Multiresolution of the one dimensional free-particle propagator. Part 1: Construction
Magnar,
Christian,
Stig Rune,
Gabriel Adolfo Gerez,
Peter,
Roberto Di Remigio
et al.:
VAMPyR—A high-level Python library for mathematical operations in a multiwavelet representation
Anders,
Stig Rune,
Christian,
Quentin Gregoire,
Peter,
Jānis
et al.:
Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark
Gabriel Adolfo Gerez,
Roberto Di Remigio,
Stig Rune,
Magnar,
Luca
:
Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework
Quentin Grégoire,
Peter,
Stig Rune,
Luca,
Frank
:
Quantifying Intramolecular Basis Set Superposition Errors
Stig Rune,
Antoine Pacifique Romain,
Magnar,
Peter,
Tor,
Luca
:
Kinetic energy-free Hartree–Fock equations: an integral formulation
Peter,
Magnar,
Anders,
Gabriel,
Stig Rune,
Roberto Di
et al.:
MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties
Journal of Chemical Theory and Computation 2022 DOI
Anders,
Peter,
Stig Rune,
Luca,
Kathrin Helen
:
Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors
Anders,
Stig Rune,
Peter,
Marco,
Luigi,
Kathrin Helen
et al.:
Static polarizabilities at the basis set limit: A benchmark of 124 species
Luca,
Oliviero,
Heather J.
:
Coding solvation: challenges and opportunities
Roberto Di,
Arnfinn Hykkerud,
Krzysztof,
Ville,
Hui,
Luca
:
PCMSolver: An open‐source library for solvation modeling
Roberto Di,
Tommaso,
Matteo,
Chiara,
Luca
:
Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions
Carles,
Lorenzo,
Jacob,
Stefano,
Luca,
Arnfinn Hykkerud
et al.:
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,
Roberto Di,
Luca,
Johannes,
Sebastian
:
Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties
Journal of Computational Chemistry 2017 DOI
Stig Rune,
Santanu,
Jose A,
William,
Volker,
Stefan
et al.:
The Elephant in the Room of Density Functional Theory Calculations
Roberto Di,
Michal,
Stanislav,
Peter,
Luca,
Kenneth
:
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
Roberto Di,
Maarten,
Yann,
Magnus,
Arnfinn Hykkerud,
Kenneth
et al.:
Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation
Krzysztof,
Luca
:
Electronic structure of small surfactants: a continuum solvation study
Roberto Di,
Krzysztof,
Hui,
Ville,
Luca
:
A polarizable continuum model for molecules at spherical diffuse interfaces
Stig Rune,
Tor,
Dan Johan,
Rune Sørland,
Kenneth,
Luca
:
Magnetic properties with multiwavelets and DFT: The complete basis set limit achieved
Antoine Pacifique Romain,
Stig Rune,
Jonas,
Peter,
Tor,
Luca
:
Adaptive order polynomial algorithm in a multi-wavelet representation scheme
Roberto Di,
Radovan,
Luca,
Trond
:
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)
Luca,
Dage
:
Real-space numerical grid methods in quantum chemistry
Monica,
Roberto Di,
Krzysztof,
Simen Sommerfelt,
Helmut,
Luca
:
Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements
Stig Rune,
Jonas,
Antoine Pacifique Romain,
Tor,
Peter,
Luca
:
Linear scaling Coulomb interaction in the multiwavelet basis, a parallel implementation
Krzysztof,
Benedetta,
Luca
:
Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions
Kathrin Helen,
Luca,
Annette
:
Iridium-PHOX-mediated alkene hydrogenation: Isomerization influences the stereochemical outcome
Kestutis,
Celestino,
Keld L.,
Vebjørn,
Radovan,
Linus
et al.:
The Dalton quantum chemistry program system
Maarten,
Arnfinn Hykkerud,
Jacob,
Bjørn Olav,
Luca,
Kenneth
et al.:
A polarizable embedding DFT study of one-photon absorption in fluorescent proteins
Physical Chemistry, Chemical Physics - PCCP 2013 DOI
Luca,
Eirik,
Tor,
Kenneth
:
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
Arnfinn Hykkerud,
Jógvan Magnus Haugaard,
Luca,
Jacob,
Kenneth
:
Parallelization of the polarizable embedding scheme for higher-order response functions
Molecular Physics 2012 DOI
Luca
:
Relativistic calculations with Multiwavelets and DFT
2024
Quentin Gregoire,
Stig Rune,
Christian,
Luca
:
Multiwavelets and relativity: Advances towards high-precision relativistic methods in real space
2024
Quentin Gregoire,
Anders,
Stig Rune,
Christian,
Andris,
Kathrin Helen
et al.:
Scalar relativistic effects with Multiwavelets: Implementation and benchmark
2023
Luca
:
A journey on the Multiwavelet train in a Quantum Chemistry landscape
2023
Luca
:
Benchmarking and validating electronic structure at the basis set limit with Multiwavelets
2022
Luca
:
DFT at the Basis Set Limit with Multiwavelets: from Benchmarks to Large Scale Systems
2022
Luca
:
DFT at the Basis Set Limit with Multiwavelets: from Benchmarks to Large Scale Systems
2022
Anders,
Stian Normann,
Luca
:
Fremragende læring med beregningsorientert programmering
Nordic Journal of STEM Education 2019 FULLTEKST
Luca
:
MRChem: Quantum Chemistry at the basis set limit with Multiwavelets
2019
Anders,
Stian Normann,
Luca
:
Fremragende læring med beregningsorientert programmering
2019
Tor,
Luca,
Kenneth
:
Mer enn matematiske krusninger
22. mayo 2017 FULLTEKST
Luca,
Kathrin Helen,
Trond,
Arne O.
:
Hvordan kan UiTs restrukturering gjøres mer hensiktsmessig?
21. junio 2017 FULLTEKST
Luca
:
Density Functional Theory at the Basis Set Limit with Multiwavelets
2015 ARKIV
Roberto Di,
Luca
:
A modular implementation of the Polarizable Continuum Model for Solvation
2014
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