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Nicola Marzari

0000-0002-9764-0199
cond-mat.mtrl-sciphysics.comp-phcond-mat.mes-hallphysics.chem-phcond-mat.str-elcond-mat.softcond-mat.otherComputational methodsElectronic structureMaterials science

On Valency

published · living versions
W_76fuw758·v1 · currentpublished
Sum-over-poles framework for quantum embedding to approach the real-frequency axis
with Alessandro Carbone, Massimo Capone, Tommaso Chiarotti
1 version
W_2usguvdd·v1published
Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Lix_xCoO2_2 (x=0,1x=0,1)
W_fbt2d27a·v1published
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates

Preprints & journals

346 papers in the corpus · 1994–2026
Unified treatment of local dynamical interactions in correlated metals using Eliashberg theory2610.09656v1 · Jan Berges, Samuel Ponc'e, Mario Caserta et al.2026 · 0 citationsarXiv
Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Lix_xCoO2_2 (x=0,1x=0,1)2609.12984v1 · Valentina Sanella, Cristiano Malica, Alberto Carta et al.2026 · 0 citationsarXivon Valency
Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory2608.24529v1 · Moritz Gubler, Taejun Park, Augustin Bussy et al.2026 · 0 citationsarXiv
Rashba Engineering at van der Waals Interfaces.42611227 · Sharma, Rahul, Mukherjee, Soumya, Ibrahim, Fatima et al.2026 · 0 citationsACS nano. 2026;20(32):22875-22886
Thermal transport in crystals: from the quantum Dyson equation to mesoscopic phonon hydrodynamics2608.13339v1 · Enrico Di Lucente, Michele Simoncelli, Nicola Marzari2026 · 0 citationsDi Lucente, E., Simoncelli, M., & Marzari, N. (2026). Thermal transport in crystals: from the quantum Dyson equation to mesoscopic phonon hydrodynamics. Advances in Physics, 1-140
Resonant Raman spectroscopies beyond density-functional theory2608.00269v1 · Aleksandr Poliukhin, Corto Babs Aubry, Lorenzo Bastonero et al.2026 · 0 citationsarXiv
Strong correlations and local self-energies from on-site ensembles2607.21490v1 · Alberto Carta, Hugo U. R. Strand, Michael Schuler et al.2026 · 0 citationsarXiv
DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors2607.18071v2 · Edward Linscott, Alberto Carta, Nicola Marzari2026 · 0 citationsarXiv
Ultrafast magnetization induced by linearly polarized pulses is widespread in nonmagnetic semiconductors2606.31358v1 · Xiangzhou Zhu, Junfeng Qiao, Nicola Marzari et al.2026 · 0 citationsarXiv
A High-Throughput ab initio Database of Harmonic Phonon Properties for Inorganic Crystals10.26434/chemrxiv.15004632/v1 · Hrushikesh Sahasrabuddhe, Jiongzhi Zheng, Changpeng Lin et al.2026 · 0 citationsChemRxiv
Quantum annealing for materials2606.03405v1 · Alfredo Fiorentino, Nicola Marzari2026 · 0 citationsarXiv
optimade-maker: automated generation of interoperable materials APIs from static datasets.42238706 · Eimre, Kristjan, Evans, Matthew L, Macaulay, Bud et al.2026 · 0 citationsDigital discovery. 2026;5(6):2469-2477
Dynamical pseudopotentials2605.04673v1 · Matteo Quinzi, Tommaso Chiarotti, Nicola Marzari2026 · 0 citationsarXiv
Predicting challenging phase transitions with Bayesian active learning2604.25756v1 · Lorenzo Bastonero, Gabriel Joalland, Chiara Cignarella et al.2026 · 0 citationsarXiv
Exploring the Magnetic Landscape of Easily Exfoliable Two-Dimensional Materials.42046324 · Haddadi, Fatemeh, Campi, Davide, Dos Santos, Flaviano José et al.2026 · 3 citationsACS nano. 2026;20(18):13528-13541
Novel fast Li-ion conductors for solid-state electrolytes from first-principles.42099570 · Thakur, Tushar Singh, Ercole, Loris, Marzari, Nicola2026 · 1 citationEnergy & environmental science. 2026;19(10):3214-3235
Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab.42124799 · Yakutovich, Aliaksandr V, Hollas, Daniel, Bainglass, Edan et al.2026 · 0 citationsDigital discovery. 2026;5(5):2310-2324
Probing the real-space density of spin-entangled electrons2604.13751v1 · Federico Pisani, Leonie Spitz, Libor Voj'acek et al.2026 · 0 citationsarXiv
Imaging Heat Transport in Suspended Diamond Nanostructures with Integrated Spin Defect Thermometers.41964992 · Goblot, V, Wu, K, Di Lucente, E et al.2026 · 6 citationsPhysical review letters. 2026;136(12):126304
Direct observation of strain and confinement shaping the hole subbands of Ge quantum wells2603.18753v1 · Enrico Della Valle, Arianna Nigro, Miki Bonacci et al.2026 · 0 citationsarXiv
Phonon collisional broadening and heat transport beyond the Boltzmann equation2603.16753v1 · Enrico Di Lucente, Nicola Marzari, Michele Simoncelli2026 · 0 citationsarXiv
MC3D: the Materials Cloud computational database of experimentally known stoichiometric inorganics.41716565 · Huber, Sebastiaan P, Minotakis, Michail, Bercx, Marnik et al.2026 · 4 citationsDigital discovery. 2026;5(3):1114-1131
Vortices and Backflow in Hydrodynamic Heat Transport.41723658 · Di Lucente, Enrico, Libbi, Francesco, Marzari, Nicola2026 · 6 citationsPhysical review letters. 2026;136(5):056307
Quasiparticle Effects and Strong Excitonic Features in Exfoliable 1D Semiconducting Materials.41527803 · Grillo, Simone, Cignarella, Chiara, Bechstedt, Friedhelm et al.2026 · 5 citationsACS nano. 2026;20(3):2664-2677
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app.41658438 · Wang, Xing, Bainglass, Edan, Bonacci, Miki et al.2026 · 2 citationsnpj computational materials. 2026;12(1):72
Carrier mobilities and electron-phonon interactions beyond DFT.41988243 · Poliukhin, Aleksandr, Colonna, Nicola, Libbi, Francesco et al.2026 · 4 citationsnpj computational materials. 2026;12(1):151
Extraction of the self energy and Eliashberg function from angle resolved photoemission spectroscopy using the xARPES code.42079469 · van Waas, Thomas P, Berthod, Christophe, Berges, Jan et al.2026 · 0 citationsnpj computational materials. 2026;12(1):172
Accurate and efficient protocols for high-throughput first-principles materials simulations.42601954 · de Miranda Nascimento, Gabriel, Dos Santos, Flaviano José, Bercx, Marnik et al.2026 · 6 citationsnpj computational materials. 2026;12(1):272
First-principles phonon physics using the Pheasy code.42890067 · Lin, Changpeng, Han, Jian, Xu, Ben et al.2026 · 2 citationsnpj computational materials. 2026;12(1):343
Implementing a Scalable, Redeployable and Multitiered Repository for FAIR and Secure Scientific Data Sharing: The BIG-MAP Archive2512.15815v1 · Valeria Granata, Francois Liot, Xing Wang et al.2025 · 0 citationsarXiv
Adsorption of short-chain perfluoroalkyl substances (PFAS) on functionalized activated carbon from first principles.41334843 · Bonnet, Nicéphore, Marzari, Nicola2025 · 6 citationsThe Journal of chemical physics. 2025;163(21)
First-principles screening of materials with extreme effective masses2512.01631v2 · Szymon B\lazucki, Junfeng Qiao, Aleksandr Poliukhin et al.2025 · 0 citationsarXiv
Electronic Structure and Dynamical Correlations in Antiferromagnetic BiFeO3_32511.23181v1 · Yihan Wu, Mario Caserta, Tommaso Chiarotti et al.2025 · 0 citationsarXiv
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions2511.20976v1 · Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price et al.2025 · 0 citationsarXiv
The Interoperability Challenge in DFT Workflows Across Implementations2511.11524v1 · S. K. Steensen, T. S. Thakur, M. Dillenz et al.2025 · 3 citationsarXiv
Extreme Anharmonicity and Thermal Contraction of One-Dimensional Wires.41144369 · Cignarella, Chiara, Bastonero, Lorenzo, Monacelli, Lorenzo et al.2025 · 5 citationsNano letters. 2025;25(44):15919-15926
Electronic properties and circuit applications of networks of electrochemically exfoliated 2D nanosheets.41073462 · Carey, Tian, Synnatschke, Kevin, Ghosh, Goutam et al.2025 · 14 citationsNature communications. 2025;16(1):9038
Machine Learning the Energetics of Electrified Solid-Liquid Interfaces.41110047 · Bergmann, Nicolas, Bonnet, Nicéphore, Marzari, Nicola et al.2025 · 14 citationsPhysical review letters. 2025;135(14):146201
Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory2509.10307v2 · Mouyi Weng, Nic'ephore Bonnet, Oliviero Andreussi et al.2025 · 1 citationnpj Computational Materials (2026)
Spin structures and phase diagrams of the spin-52\frac{5}{2} triangular-lattice antiferromagnet Na2_2BaMn(PO4_4)2_2 under magnetic field2508.21021v2 · N. Biniskos, F. J. dos Santos, M. Stekiel et al.2025 · 4 citationsPhys. Rev. B 112, 174429 (2025)
Self-consistent dynamical Hubbard functional for correlated solids2508.18194v1 · Tommaso Chiarotti, Matteo Quinzi, Andrea Pintus et al.2025 · 0 citationsarXiv
Functional theory of the occupied spectral density2508.17245v1 · Andrea Ferretti, Nicola Marzari2025 · 0 citationsarXiv
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles2508.12153v2 · Flaviano Jos'e dos Santos, Luca Binci, Guido Menichetti et al.2025 · 3 citationsPhys. Rev. B 113, 024427 (2026)
Quantum Geometry of Data2507.21135v2 · Alexander G. Abanov, Luca Candelori, Harold C. Steinacker et al.2025 · 0 citationsarXiv
Temperature-invariant crystal-glass heat conduction: From meteorites to refractories.40643977 · Simoncelli, Michele, Fournier, Daniele, Marangolo, Massimiliano et al.2026 · 11 citationsProceedings of the National Academy of Sciences of the United States of America. 2025;122(28):e2422763122
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate2506.13209v1 · Virginie de Mestral, Lorenzo Bastonero, Michele Kotiuga et al.2025 · 1 citationV. de Mestral, L. Bastonero, M. Kotiuga, M. Mladenovic, N. Marzari, and M. Luisier, Ab initio functional-independent calculations of the clamped pockels tensor of tetragonal barium titanate, Phys. Rev. B 111, 184306 (2025)
Charged Adsorbates on Metallic Surfaces from Periodic to Open Boundary Conditions.40497143 · Bonnet, Nicéphore, Marzari, Nicola2025 · 1 citationThe journal of physical chemistry. C, Nanomaterials and interfaces. 2025;129(22):10038-10043
Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr2505.15663v1 · Kseniia Mosina, Aljoscha Soll, Jiri Sturala et al.2025 · 0 citationsarXiv
Correction to "Electronic Structure of Few-Layer Black Phosphorus from μ-ARPES".40198211 · Margot, Florian, Lisi, Simone, Cucchi, Irène et al.2025 · 2 citationsNano letters. 2025;25(16):6839-6840
BaZrS3_\text{3} Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals2503.16180v4 · Rasmus Svejstrup Nielsen, 'Angel Labordet 'Alvarez, Yvonne Tomm et al.2025 · 11 citationsarXiv
Career total: at least 1031 works. 346 are in this corpus.Showing the 50 most recent.

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