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Nicola Marzari

  1. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
    2009/09/01 by Paolo Giannozzi, Stefano Baroni, Nicola Bonini +30 · 280 citations
  2. Maximally-localized generalized Wannier functions for composite energy bands
    1997/07/14 by Nicola Marzari, David Vanderbilt · 1 voice · 97 citations
    Materials Science · Physics and Astronomy · #Nonlinear Optical Materials Research #Phase-change materials and chalcogenides #Semiconductor materials and interfaces #cond-mat.mtrl-sci
  3. Maximally localized Wannier functions: Theory and applications
    2012/10/10 by Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates +2 · 1 voice · 84 citations
    Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Surface and Thin Film Phenomena
  4. Wannier90 as a community code: new features and applications
    2019/10/28 by Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28 · 110 citations
    Materials Science · Physics and Astronomy · #2D Materials and Applications #Advanced Chemical Physics Studies #Machine Learning in Materials Science
  5. Quantum ESPRESSO toward the exascale
    2020/04/17 by Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà +12 · 68 citations
    Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Quantum many-body systems #Quantum-Dot Cellular Automata
  6. Grand canonical simulations of electrochemical interfaces in implicit solvation models
    2019/01/11 by Nicolas G. Hörmann, Oliviero Andreussi, Nicola Marzari · 30 citations
    Physics and Astronomy · Chemistry · Energy · #Spectroscopy and Quantum Chemical Studies #Electrochemical Analysis and Applications #Electrocatalysts for Energy Conversion
  7. Electronic-Enthalpy Functional for Finite Systems Under Pressure
    2005/04/11 by Matteo Cococcioni, Francesco Mauri, Gerbrand Ceder +1 · 2 citations
    Earth and Planetary Sciences · Engineering · Materials Science · Physics and Astronomy · #Diamond and Carbon-based Materials Research #Energetic Materials and Combustion #High-pressure geophysics and materials #cond-mat.mtrl-sci
  8. Koopmans spectral functionals in periodic-boundary conditions
    2022/02/16 by Nicola Colonna, Colonna, Nicola, Riccardo De Gennaro +5 · 3 citations
    Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Physics (physics.comp-ph) #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena
  9. Band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
    2019/04/03 by Nicolas G. Hörmann, Zhendong Guo, Hörmann, Nicolas G. +9 · 2 citations
    Chemistry · Physics and Astronomy · #Electrostatics and Colloid Interactions #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Scientific Research and Discoveries #Spectroscopy and Quantum Chemical Studies
  10. Simulation of Heme using DFT+U: a step toward accurate spin-state\n energetics
    2007/05/18 by Damián A. Scherlis, Matteo Cococcioni, Scherlis, Damian A. +5 · 1 citation
    Biochemistry, Genetics and Molecular Biology · Materials Science · #FOS: Physical sciences #Hemoglobin structure and function #Magnetism in coordination complexes #Porphyrin and Phthalocyanine Chemistry #Soft Condensed Matter (cond-mat.soft)
  11. Electrostatic interactions in atomistic and machine-learned potentials for polar materials
    2024/12/02 by Lorenzo Monacelli, Monacelli, Lorenzo, Nicola Marzari +1 · 4 citations
    Materials Science · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
  12. Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations
    2011/05/10 by Shyue Ping Ong, Oliviero Andreussi, Yabi Wu +2 · 1 citation
  13. Searching for the thinnest metallic wire
    2023/12/28 by Chiara Cignarella, Cignarella, Chiara, Davide Campi +3 · 2 citations
    Materials Science · Engineering · Physics and Astronomy · #Graphene research and applications #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena
  14. First-Principles Electron-Phonon Interactions and Polarons in the Parent Cuprate La2CuO4
    2024/01/20 by Benjamin K. Chang, Iurii Timrov, Chang, Benjamin K. +9 · 1 citation
    Physics and Astronomy · Chemistry · #Physics of Superconductivity and Magnetism #Inorganic Fluorides and Related Compounds #Advanced Condensed Matter Physics
  15. Potential energy surfaces from many-body functionals: analytical benchmarks and conserving many-body approximations
    2024/04/25 by Giovanna Lani, Nicola Marzari, Lani, Giovanna +1 · 1 citation
    Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Quantum, superfluid, helium dynamics #Strongly Correlated Electrons (cond-mat.str-el)
  16. BaZrS3 Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals
    2025/03/20 by Rasmus Nielsen, Ángel Labordet Álvarez, Nielsen, Rasmus Svejstrup +19 · 1 voice · 2 citations
    Engineering · Materials Science · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
  17. Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
    2025/05/26 by Nicolas Bergmann, Bergmann, Nicolas, Nicéphore Bonnet +7 · 2 citations
    Materials Science · #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
  18. A unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold
    2024/10/11 by Lorenzo Monacelli, Monacelli, Lorenzo, Antonio Siciliano +3 · 1 citation
    Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Spectroscopy and Quantum Chemical Studies #Strongly Correlated Electrons (cond-mat.str-el)
  19. Automated Workflow for Accurate High-Throughput GW Calculations
    2024/10/21 by Lorenzo Varrassi, Varrassi, Lorenzo, Florian Ellinger +11 · 1 citation
    Computer Science · Engineering · #Advanced MEMS and NEMS Technologies #Advancements in Semiconductor Devices and Circuit Design #Computational Physics (physics.comp-ph) #Distributed and Parallel Computing Systems #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
  20. DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors
    2026/07/20 by Edward Linscott, Alberto Carta, Nicola Marzari · 1 voice
    #cond-mat.mtrl-sci #cond-mat.str-el #physics.chem-ph #physics.comp-ph
  21. Strong correlations and local self-energies from on-site ensembles
    2026/07/23 by Alberto Carta, Hugo U. R. Strand, Michael Schüler +1
    #cond-mat.str-el