Publications

Recent publications are listed below. For an extensive overview we kindly refer you to our publication repository DORA.

2025

Blundell SJ, Bonacci M, Bonfà P, De Renzi R, Huddart BM, Lancaster T, et al.
Electronic structure calculations for muon spectroscopy
Electronic Structure. 2025; 7(2): 023001 (14 pp.). https://doi.org/10.1088/2516-1075/adcb7c
DORA PSI
Sivianes J, Dos Santos FJ, Ibañez-Azpiroz J
Optical signatures of spin symmetries in unconventional magnets
Physical Review Letters. 2025; 134(19): 196907 (7 pp.). https://doi.org/10.1103/PhysRevLett.134.196907
DORA PSI
De Mestral V, Bastonero L, Kotiuga M, Mladenović M, Marzari N, Luisier M
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Physical Review B. 2025; 111(18): 184306 (12 pp.). https://doi.org/10.1103/PhysRevB.111.184306
DORA PSI
Merboldt M, Schüler M, Schmitt D, Bange JP, Bennecke W, Gadge K, et al.
Observation of Floquet states in graphene
Nature Physics. 2025: 7047 (13 pp.). https://doi.org/10.1038/s41567-025-02889-7
DORA PSI
Date M, Petocchi F, Yen Y, Krieger JA, Pal B, Hasse V, et al.
Momentum-resolved fingerprint of Mottness in layer-dimerized Nb₃Br₈
Nature Communications. 2025; 16(1): 4037 (8 pp.). https://doi.org/10.1038/s41467-025-58885-1
DORA PSI
Binci L, Marzari N, Timrov I
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
npj Computational Materials. 2025; 11(1): 100. https://doi.org/10.1038/s41524-025-01570-0
DORA PSI
Katheras AS, Krack M, Zimmermann T, Scheinost AC, Churakov SV
Incorporation mechanism of Tc(IV) in magnetite revealed by EXAFS measurements and ab initio simulations
Journal of Physical Chemistry C. 2025; 129(12): 5921-5930. https://doi.org/10.1021/acs.jpcc.5c00357
DORA PSI
Carta A, Timrov I, Mlkvik P, Hampel A, Ederer C
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+ DMFT
Physical Review Research. 2025; 7(1): 013289 (15 pp.). https://doi.org/10.1103/PhysRevResearch.7.013289
DORA PSI
Chang BK, Timrov I, Park J, Zhou JJ, Marzari N, Bernardi M
First-principles electron-phonon interactions and polarons in the parent cuprate La₂CuO₄
Physical Review Research. 2025; 7(1): L012073 (7 pp.). https://doi.org/10.1103/PhysRevResearch.7.L012073
DORA PSI
Horak J, Sidler D, Schnappinger T, Huang WM, Ruggenthaler M, Rubio A
Analytic model reveals local molecular polarizability changes induced by collective strong coupling in optical cavities
Physical Review Research. 2025; 7(1): 013242 (15 pp.). https://doi.org/10.1103/PhysRevResearch.7.013242
DORA PSI
Uhrin M, Zadoks A, Binci L, Marzari N, Timrov I
Machine learning Hubbard parameters with equivariant neural networks
npj Computational Materials. 2025; 11(1): 19 (10 pp.). https://doi.org/10.1038/s41524-024-01501-5
DORA PSI
Serra M, Antonatos N, Lajaunie L, Albero J, Garcia H, Weng M, et al.
A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn₂Se₄
Journal of Materials Chemistry C. 2025; 13(10): 5356-5369. https://doi.org/10.1039/d4tc04380d
DORA PSI
Onuorah IJ, Bonacci M, Isah MM, Mazzani M, De Renzi R, Pizzi G, et al.
Automated computational workflows for muon spin spectroscopy
Digital Discovery. 2025; 4(2): 523-538. https://doi.org/10.1039/d4dd00314d
DORA PSI
Liu JC, Li C, Chahib O, Wang X, Rothenbühler S, Häner R, et al.
Spin excitations of high spin iron(II) in metal–organic chains on metal and superconductor
Advanced Science. 2025; 12(7): 2412351 (7 pp.). https://doi.org/10.1002/advs.202412351
DORA PSI

2024

Bustamante CM, Sidler D, Ruggenthaler M, Rubio Á
The relevance of degenerate states in chiral polaritonics
Journal of Chemical Physics. 2024; 161(24): 244101 (9 pp.). https://doi.org/10.1063/5.0235935
DORA PSI
Marrazzo A, Beck S, Margine ER, Marzari N, Mostofi AA, Qiao J, et al.
Wannier-function software ecosystem for materials simulations
Reviews of Modern Physics. 2024; 96(4): 045008 (54 pp.). https://doi.org/10.1103/RevModPhys.96.045008
DORA PSI
Lani G, Marzari N
Potential energy surfaces from many-body functionals: Analytical benchmarks and conserving many-body approximations
Physical Review Research. 2024; 6(4): 043304 (16 pp.). https://doi.org/10.1103/PhysRevResearch.6.043304
DORA PSI
Zadoks A, Marrazzo A, Marzari N
Spectral operator representations
npj Computational Materials. 2024; 10(1): 278 (12 pp.). https://doi.org/10.1038/s41524-024-01446-9
DORA PSI
Schubert Y, Luber S, Marzari N, Linscott E
Predicting electronic screening for fast Koopmans spectral functional calculations
npj Computational Materials. 2024; 10(1): 299 (12 pp.). https://doi.org/10.1038/s41524-024-01484-3
DORA PSI
Bao C, Schüler M, Xiao T, Wang F, Zhong H, Lin T, et al.
Manipulating the symmetry of photon-dressed electronic states
Nature Communications. 2024; 15(1): 10535 (10 pp.). https://doi.org/10.1038/s41467-024-54760-7
DORA PSI
Blum V, Asahi R, Autschbach J, Bannwarth C, Bihlmayer G, Blügel S, et al.
Roadmap on methods and software for electronic structure based simulations in chemistry and materials
Electronic Structure. 2024; 6(4): 042501 (60 pp.). https://doi.org/10.1088/2516-1075/ad48ec
DORA PSI
Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
Computational study on the octahedral surfaces of magnetite nanoparticles and their solvent interaction
Environmental Science and Technology. 2024; 58(47): 21068-21076. https://doi.org/10.1021/acs.est.4c06531
DORA PSI
Freudenstein J, Ito S, Schüler M, Meierhofer M, Schlauderer S, Reimann J, et al.
Subcycle formation of Floquet-Bloch bands
In: 2024 49th international conference on Infrared, millimeter, and terahertz waves IRMMW-THz 2024. International conference on infrared and millimeter waves. IEEE Computer Society; 2024. https://doi.org/10.1109/IRMMW-THz60956.2024.10697707
DORA PSI
Vogler M, Steensen SK, Ramírez FF, Merker L, Busk J, Carlsson JM, et al.
Autonomous battery optimization by deploying distributed experiments and simulations
Advanced Energy Materials. 2024; 14(46): 2403263 (13 pp.). https://doi.org/10.1002/aenm.202403263
DORA PSI
Yen Y, Krieger JA, Yao M, Robredo I, Manna K, Yang Q, et al.
Controllable orbital angular momentum monopoles in chiral topological semimetals
Nature Physics. 2024; 20: 1912-1918. https://doi.org/10.1038/s41567-024-02655-1
DORA PSI
Pazhedath A, Bastonero L, Marzari N, Simoncelli M
First-principles characterization of thermal conductivity in LaPO₄-based alloys
Physical Review Applied. 2024; 22(2): 024064 (21 pp.). https://doi.org/10.1103/PhysRevApplied.22.024064
DORA PSI
Du D, Baird TJ, Eimre K, Bonella S, Pizzi G
Jupyter widgets and extensions for education and research in computational physics and chemistry
Computer Physics Communications. 2024; 305: 109353 (11 pp.). https://doi.org/10.1016/j.cpc.2024.109353
DORA PSI
Liu X, Erbas B, Conde-Rubio A, Rivano N, Wang Z, Jiang J, et al.
Deterministic grayscale nanotopography to engineer mobilities in strained MoS₂ FETs
Nature Communications. 2024; 15(1): 6934 (12 pp.). https://doi.org/10.1038/s41467-024-51165-4
DORA PSI
Ferretti A, Chiarotti T, Marzari N
Green's function embedding using sum-over-pole representations
Physical Review B. 2024; 110(4): 045149 (11 pp.). https://doi.org/10.1103/PhysRevB.110.045149
DORA PSI
Chiarotti T, Ferretti A, Marzari N
Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals
Physical Review Research. 2024; 6(3): L032023 (7 pp.). https://doi.org/10.1103/PhysRevResearch.6.L032023
DORA PSI
Marrazzo A, Colonna N
Spin-dependent interactions in orbital-density-dependent functionals: noncollinear Koopmans spectral functionals
Physical Review Research. 2024; 6(3): 033085 (18 pp.). https://doi.org/10.1103/PhysRevResearch.6.033085
DORA PSI
Burgess AC, Linscott E, O'Regan DD
Tilted-plane structure of the energy of finite quantum systems
Physical Review Letters. 2024; 133(2): 026404 (6 pp.). https://doi.org/10.1103/PhysRevLett.133.026404
DORA PSI
Ponet L, Di Lucente E, Marzari N
The energy landscape of magnetic materials
npj Computational Materials. 2024; 10(1): 151 (7 pp.). https://doi.org/10.1038/s41524-024-01310-w
DORA PSI
Evans ML, Bergsma J, Merkys A, Andersen CW, Andersson OB, Beltrán D, et al.
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Digital Discovery. 2024; 3(8): 1509-1533. https://doi.org/10.1039/d4dd00039k
DORA PSI
Beaulieu S, Dong S, Christiansson V, Werner P, Pincelli T, Ziegler JD, et al.
Berry curvature signatures in chiroptical excitonic transitions
Science Advances. 2024; 10(26): eadk3897 (9 pp.). https://doi.org/10.1126/sciadv.adk3897
DORA PSI
Rivano N, Marzari N, Sohier T
Density functional perturbation theory for one-dimensional systems: Implementation and relevance for phonons and electron-phonon interactions
Physical Review B. 2024; 109(24): 245426 (13 pp.). https://doi.org/10.1103/PhysRevB.109.245426
DORA PSI
Cignarella C, Campi D, Marzari N
Searching for the thinnest metallic wire
ACS Nano. 2024; 18(25): 16101-16112. https://doi.org/10.1021/acsnano.3c12802
DORA PSI
Katzbaer RR, Gelin S, Theibault MJ, Khan MM, Chandler C, Colonna N, et al.
Data-intensive exploration of the photoelectrochemical responses of main-group metal sulfides
Journal of Physical Chemistry C. 2024; 128(22): 8874-8882. https://doi.org/10.1021/acs.jpcc.4c00341
DORA PSI
Ingall JE, Linscott E, Colonna N, Page AJ, Keast VJ
Accurate and efficient computation of the fundamental bandgap of the vacancy-ordered double perovskite Cs₂TiBr₆
Journal of Physical Chemistry C. 2024; 128(22): 9217-9228. https://doi.org/10.1021/acs.jpcc.3c07957
DORA PSI
Sidler D, Schnappinger T, Obzhirov A, Ruggenthaler M, Kowalewski M, Rubio A
Unraveling a cavity-induced molecular polarization mechanism from collective vibrational strong coupling
Journal of Physical Chemistry Letters. 2024; 15(19): 5208-5214. https://doi.org/10.1021/acs.jpclett.4c00913
DORA PSI
Kraus P, Bainglass E, Ramirez FF, Svaluto-Ferro E, Ercole L, Kunz B, et al.
A bridge between trust and control: computational workflows meet automated battery cycling
Journal of Materials Chemistry A. 2024; 12(18): 10773-10783. https://doi.org/10.1039/d3ta06889g
DORA PSI
Bastonero L, Marzari N
Automated all-functionals infrared and Raman spectra
npj Computational Materials. 2024; 10(1): 55 (12 pp.). https://doi.org/10.1038/s41524-024-01236-3
DORA PSI
Tam DW, Colonna N, Alarab F, Strocov VN, Gawryluk DJ, Pomjakushina E, et al.
Flat-band hybridization between f and d states near the Fermi energy of SmCoIn₅
npj Quantum Materials. 2024; 9(1): 26 ( 8 pp.). https://doi.org/10.1038/s41535-024-00632-8
DORA PSI
Grassano D, Marzari N, Campi D
High-throughput screening of Weyl semimetals
Physical Review Materials. 2024; 8(2): 024201 (7 pp.). https://doi.org/10.1103/PhysRevMaterials.8.024201
DORA PSI
Grassano D, Binci L, Marzari N
Type-I antiferromagnetic Weyl semimetal InMnTi₂
Physical Review Research. 2024; 6(1): 013140 (8 pp.). https://doi.org/10.1103/PhysRevResearch.6.013140
DORA PSI
Bonfà P, Onuorah IJ, Lang F, Timrov I, Monacelli L, Wang C, et al.
Magnetostriction-driven muon localization in an antiferromagnetic oxide
Physical Review Letters. 2024; 132(4): 046701 (7 pp.). https://doi.org/10.1103/PhysRevLett.132.046701
DORA PSI
Katheras AS, Karalis K, Krack M, Scheinost AC, Churakov SV
Stability and speciation of hydrated magnetite {111} surfaces from ab initio simulations with relevance for geochemical redox processes
Environmental Science and Technology. 2024; 58: 935-946. https://doi.org/10.1021/acs.est.3c07202
DORA PSI
Bosoni E, Beal L, Bercx M, Blaha P, Blügel S, Bröder J, et al.
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Nature Reviews Physics. 2024; 6: 45-58. https://doi.org/10.1038/s42254-023-00655-3
DORA PSI
Marelli E, Lyu J, Morin M, Leménager M, Shang T, Yüzbasi NS, et al.
Cobalt-free layered perovskites RBaCuFeO_5+δ (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
EES Catalysis. 2024; 2(1): 335-350. https://doi.org/10.1039/D3EY00142C
DORA PSI

2023

Gebreyesus G, Bastonero L, Kotiuga M, Marzari N, Timrov I
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO₃
Physical Review B. 2023; 108(23): 235171 (15 pp.). https://doi.org/10.1103/PhysRevB.108.235171
DORA PSI
dos Santos Dias M, Biniskos N, dos Santos FJ, Schmalzl K, Persson J, Bourdarot F, et al.
Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn₅Ge₃
Nature Communications. 2023; 14(1): 7321 (8 pp.). https://doi.org/10.1038/s41467-023-43042-3
DORA PSI
Qiao J, Pizzi G, Marzari N
Automated mixing of maximally localized Wannier functions into target manifolds
npj Computational Materials. 2023; 9(1): 206 (9 pp.). https://doi.org/10.1038/s41524-023-01147-9
DORA PSI
Qiao J, Pizzi G, Marzari N
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
npj Computational Materials. 2023; 9(1): 208 (14 pp.). https://doi.org/10.1038/s41524-023-01146-w
DORA PSI
Lysne M, Schüler M, Werner P
Quantum optics measurement scheme for quantum geometry and topological invariants
Physical Review Letters. 2023; 131(15): 156901 (7 pp.). https://doi.org/10.1103/PhysRevLett.131.156901
DORA PSI
Binci L, Marzari N
Noncollinear DFT+U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials
Physical Review B. 2023; 108(11): 115157 (10 pp.). https://doi.org/10.1103/PhysRevB.108.115157
DORA PSI
Rivano N, Marzari N, Sohier T
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures
npj Computational Materials. 2023; 9(1): 194 (7 pp.). https://doi.org/10.1038/s41524-023-01140-2
DORA PSI
Binci L, Kotiuga M, Timrov I, Marzari N
Hybridization driving distortions and multiferroicity in rare-earth nickelates
Physical Review Research. 2023; 5(3): 033146 (9 pp.). https://doi.org/10.1103/PhysRevResearch.5.033146
DORA PSI
Ghiringhelli LM, Baldauf C, Bereau T, Brockhauser S, Carbogno C, Chamanara J, et al.
Shared metadata for data-centric materials science
Scientific Data. 2023; 10: 626 (18 pp.). https://doi.org/10.1038/s41597-023-02501-8
DORA PSI
Vogler M, Busk J, Hajiyani H, Jørgensen PB, Safaei N, Castelli IE, et al.
Brokering between tenants for an international materials acceleration platform
Matter. 2023; 6(9): 2647-2665. https://doi.org/10.1016/j.matt.2023.07.016
DORA PSI
Linscott EB, Colonna N, De Gennaro R, Nguyen NL, Borghi G, Ferretti A, et al.
koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
Journal of Chemical Theory and Computation. 2023; 19(20): 7097-7111. https://doi.org/10.1021/acs.jctc.3c00652
DORA PSI
Di Lucente E, Simoncelli M, Marzari N
Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites
Physical Review Research. 2023; 5(3): 033125 (15 pp.). https://doi.org/10.1103/PhysRevResearch.5.033125
DORA PSI
Tam DW, Colonna N, Kumar N, Piamonteze C, Alarab F, Strocov VN, et al.
Charge fluctuations in the intermediate-valence ground state of SmCoIn₅
Communications Physics. 2023; 6(1): 223 (11 pp.). https://doi.org/10.1038/s42005-023-01339-1
DORA PSI
Biniskos N, dos Santos FJ, dos Santos Dias M, Raymond S, Schmalzl K, Steffens P, et al.
An overview of the spin dynamics of antiferromagnetic Mn₅Si₃
APL Materials. 2023; 11(8): 081103 (9 pp.). https://doi.org/10.1063/5.0156028
DORA PSI
Murakami Y, Schüler M, Arita R, Werner P
Suppression of heating by multicolor driving protocols in Floquet-engineered strongly correlated systems
Physical Review B. 2023; 108(3): 035151 (15 pp.). https://doi.org/10.1103/PhysRevB.108.035151
DORA PSI
Medrano G, Bainglass E, Andreussi O
Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings
Journal of Chemical Physics. 2023; 159(5): 054103 (12 pp.). https://doi.org/10.1063/5.0150298
DORA PSI
Campi D, Mounet N, Gibertini M, Pizzi G, Marzari N
Expansion of the Materials Cloud 2D database
ACS Nano. 2023; 17(12): 11268-11278. https://doi.org/10.1021/acsnano.2c11510
DORA PSI
dos Santos FJ, Marzari N
Fermi energy determination for advanced smearing techniques
Physical Review B. 2023; 107(19): 195122 (10 pp.). https://doi.org/10.1103/PhysRevB.107.195122
DORA PSI
Pudza I, Bocharov D, Anspoks A, Krack M, Kalinko A, Welter E, et al.
Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS₂ by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
Materials Today Communications. 2023; 35: 106359 (8 pp.). https://doi.org/10.1016/j.mtcomm.2023.106359
DORA PSI
Bonacci M, Qiao J, Spallanzani N, Marrazzo A, Pizzi G, Molinari E, et al.
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
npj Computational Materials. 2023; 9(1): 74 (10 pp.). https://doi.org/10.1038/s41524-023-01027-2
DORA PSI
Ito S, Schüler M, Meierhofer M, Schlauderer S, Freudenstein J, Reimann J, et al.
Build-up and dephasing of Floquet–Bloch bands on subcycle timescales
Nature. 2023; 616: 696-701. https://doi.org/10.1038/s41586-023-05850-x
DORA PSI
Schüler M, Schmitt T, Werner P
Probing magnetic orbitals and Berry curvature with circular dichroism in resonant inelastic X-ray scattering
npj Quantum Materials. 2023; 8(1): 6 (9 pp.). https://doi.org/10.1038/s41535-023-00538-x
DORA PSI
Du D, Baird TJ, Bonella S, Pizzi G
OSSCAR, an open platform for collaborative development of computational tools for education in science
Computer Physics Communications. 2023; 282: 108546 (12 pp.). https://doi.org/10.1016/j.cpc.2022.108546
DORA PSI

2022

Tohidi Vahdat M, Agrawal KV, Pizzi G
Machine-learning accelerated identification of exfoliable two-dimensional materials
Machine Learning: Science and Technology. 2022; 3(4): 045014 (9 pp.). https://doi.org/10.1088/2632-2153/ac9bca
DORA PSI
Colonna N, De Gennaro R, Linscott E, Marzari N
Koopmans spectral functionals in periodic boundary conditions
Journal of Chemical Theory and Computation. 2022; 18(9): 5435-5448. https://doi.org/10.1021/acs.jctc.2c00161
DORA PSI
De Gennaro R, Colonna N, Linscott E, Marzari N
Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals
Physical Review B. 2022; 106(3): 035106 (14 pp.). https://doi.org/10.1103/PhysRevB.106.035106
DORA PSI
Timrov I, Marzari N, Cococcioni M
HP – a code for the calculation of Hubbard parameters using density-functional perturbation theory
Computer Physics Communications. 2022; 279: 108455 (17 pp.). https://doi.org/10.1016/j.cpc.2022.108455
DORA PSI
Nichenko S, Kalilainen J, Lind T
MSR simulation with cGEMS: fission product release and aerosol formation
Journal of Nuclear Engineering. 2022; 3(1): 105-116. https://doi.org/10.3390/jne3010006
DORA PSI
Hartl A, Jurányi F, Krack M, Lunkenheimer P, Schulz A, Sheptyakov D, et al.
Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn₅[(PO₄)₂(PO₃(OH))₂](HOH)₄
Journal of Chemical Physics. 2022; 156(9): 094502 (18 pp.). https://doi.org/10.1063/5.0083856
DORA PSI
Bocharov D, Chesnokov A, Chikvaidze G, Gabrusenoks J, Ignatans R, Kalendarev R, et al.
A comprehensive study of structure and properties of nanocrystalline zinc peroxide
Journal of Physics and Chemistry of Solids. 2022; 160: 110318 (10 pp.). https://doi.org/10.1016/j.jpcs.2021.110318
DORA PSI

2021

Cozzo C, Lind T, Bertsch J, Nichenko S, Girardin G
Quantifying the benefits of the reduced oxidation kinetics in chromium-coated cladding: a parametric study
In: Vázquez-Rodriguez C, Jiménez Carrascosa A, Estevez Albuja S, Duran Vinuesa LF, eds. Book of Proceedings. European nuclear young generation forum 2021. sine loco: European Nuclear Young Generation Forum; 2021:245-248.
DORA PSI
Bocharov D, Pudza I, Klementiev K, Krack M, Kuzmin A
Study of high-temperature behaviour of ZnO by ab initio molecular dynamics simulations and X-ray absorption spectroscopy
Materials. 2021; 14(18): 5206 (9 pp.). https://doi.org/10.3390/ma14185206
DORA PSI
Nichenko S, Kalilainen J, Fernandez Moguel L, Lind T
Modelling of fission products release in VERDON-1 experiment with cGEMS: coupling of severe accident code MELCOR with GEMS thermodynamic modelling package
Annals of Nuclear Energy. 2021; 152: 107972 (11 pp.). https://doi.org/10.1016/j.anucene.2020.107972
DORA PSI