Publications

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(31): 20575-20587. 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: 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. 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; 1(2): 335-350. https://doi.org/10.1039/D3EY00142C
DORA PSI

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

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

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