Filippo Lipparini

1. Coupled-cluster techniques for computational chemistry: The CFOUR program package
   2020/06/03 by Devin A. Matthews, Lan Cheng, Michael E. Harding +6 · 43 citations
   Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Crystallography and molecular interactions #Machine Learning in Materials Science
2. The QUEST Database of Highly-Accurate Excitation Energies
   2025/06/13 by Pierre-François Loos, Pierre‐François Loos, Martial Boggio-Pasqua +9 · 1 voice · 12 citations
   Physics and Astronomy · Materials Science · #physics.chem-ph #cond-mat.mtrl-sci #cond-mat.str-el #nucl-th #physics.comp-ph
3. Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
   2024/06/30 by Tereza Uhlířová, Uhlířová, Tereza, Davide Cianchino +7 · 5 citations
   Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Inorganic Chemistry and Materials #Inorganic Fluorides and Related Compounds
4. Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions
   2024/04/23 by Laurent Vidal, Tommaso Nottoli, Vidal, Laurent +5 · 3 citations
   Engineering · #49R05 #53Z15 #65K10 #81V74 #Dynamics and Control of Mechanical Systems #FOS: Mathematics #FOS: Physical sciences #Optimization and Control (math.OC) #Quantum Physics (quant-ph)
5. The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
   2024/01/26 by Mattia Bondanza, Tommaso Nottoli, Bondanza, Mattia +9 · 2 citations
   Materials Science · Physics and Astronomy · Earth and Planetary Sciences · #ZnO doping and properties #Physics of Superconductivity and Magnetism #Atmospheric Ozone and Climate
6. A Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals
   2021/04/08 by Tommaso Nottoli, Jürgen Gauss, Nottoli, Tommaso +3 · 1 citation
   Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #physics.chem-ph
7. QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
   2020/11/30 by Mickaël Véril, Anthony Scemama, Michel Caffarel +4 · 1 citation
   Physics and Astronomy · #physics.chem-ph #physics.comp-ph
8. A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
   2023/12/06 by Tommaso Nottoli, Nottoli, Tommaso, Jürgen Gauß +3 · 2 citations
   Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Fullerene Chemistry and Applications #Nuclear physics research studies
9. Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics
   2021/07/28 by Etienne Polack, Étienne Polack, Polack, Etienne +6 · 1 citation
   Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced NMR Techniques and Applications #Algorithm #Applied mathematics #Born–Oppenheimer approximation #Bottleneck #Chemical Physics (physics.chem-ph) #Computer science #Convergence (economics) #Density functional theory #Density matrix #Extrapolation #FOS: Physical sciences #Iterative method #Krylov subspace #Machine Learning in Materials Science #Mathematical analysis #Mathematics #Molecular dynamics #Nonlinear system #Physics #Protein Structure and Dynamics #Quantum mechanics #Statistical physics #Tangent space #physics.chem-ph
10. A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics
    2023/07/11 by Federica Pes, Pes, Federica, Étienne Polack +9 · 1 citation
    Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Soft Condensed Matter (cond-mat.soft) #Spectroscopy and Quantum Chemical Studies