OSP

Published datasets resulting from the Open Science Platform.

10.24435/materialscloud:85-ys — Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn₅Si₃, by N. Biniskos, F. J. dos Santos, K. Schmalzl, S. Raymond, M. dos Santos Dias, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel
Related MARVEL publication:
- N. Biniskos, F. J. d. Santos, K. Schmalzl, S. Raymond, M. d. S. Dias, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel, Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn_5Si_3, Physical Review B 105, 104404 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP, P4
10.5281/zenodo.6394065 — Dataset of "Atomic-level description of thermal fluctuations in inorganic lead halide perovskites" publication, by O. Cannelli, J. Wiktor, N. Colonna, L. M. D. Leroy, M. Puppin, C. Bacellar, I. Sadykov, F. Krieg, G. Smolentsev, M. V. Kovalenko, A. Pasquarello, M. Chergui, G. F. Mancini
Related MARVEL publication:
- O. Cannelli, J. Wiktor, N. Colonna, L. Leroy, M. Puppin, C. Bacellar, I. Sadykov, F. Krieg, G. Smolentsev, M. V. Kovalenko, A. Pasquarello, M. Chergui, G. F. Mancini, Atomic-level description of thermal fluctuations in inorganic lead halide perovskites, The Journal of Physical Chemistry Letters 13, 3382 (2022). [Open Access URL]
  Group(s): Kenzelmann, Pasquarello / Project(s): DD3, OSP
10.24435/materialscloud:mx-3a — A unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials, by T. Chiarotti, N. Marzari, A. Ferretti
Related MARVEL publication:
- T. Chiarotti, N. Marzari, A. Ferretti, Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials, Physical Review Research 4, 013242 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:b5-8r — Koopmans spectral functionals: an open-source periodic-boundary implementation, by N. Colonna, R. De Gennaro, E. Linscott, N. Marzari
Related MARVEL publication:
- N. Colonna, R. D. Gennaro, E. Linscott, N. Marzari, Koopmans Spectral Functionals in Periodic Boundary Conditions, Journal of Chemical Theory and Computation 18, 5435–5448 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:vh-mk — Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals, by R. De Gennaro, N. Colonna, E. Linscott, N. Marzari
Related MARVEL publication:
- R. D. Gennaro, N. Colonna, E. Linscott, N. Marzari, Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals, Physical Review B 106, 035106 (2022). [Open Access URL]
  Group(s): Kenzelmann, Marzari / Project(s): OSP
10.24435/materialscloud:6j-kd — turboMagnon - A code for the simulation of spin-wave spectra using Liouville-Lanczos approach to time-dependent density-functional perturbation theory, by T. Gorni, O. Baseggio, P. Delugas, S. Baroni, I. Timrov
Related MARVEL publication:
- T. Gorni, O. Baseggio, P. Delugas, S. Baroni, I. Timrov, turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, Computer Physics Communications 280, 108500 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:jc-ky — A microscopic picture of paraelectric perovskites from structural prototypes, by M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi
Related MARVEL publication:
- M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, Microscopic picture of paraelectric perovskites from structural prototypes, Physical Review Research 4, L012042 (2022). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4, OSP
10.24435/materialscloud:8n-bm — Pivotal role of intersite Hubbard interactions in Fe-doped α-MnO₂, by R. Mahajan, A. Kashyap, I. Timrov
Related MARVEL publication:
- R. Mahajan, A. Kashyap, I. Timrov, Pivotal Role of Intersite Hubbard Interactions in Fe-Doped α-MnO_2, The Journal of Physical Chemistry C 126, 14353–14365 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:86-bg — Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom, by Y. Schubert, N. Marzari, E. Linscott
Related MARVEL publication:
- Y. Schubert, N. Marzari, E. Linscott, Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom, arXiv:2212.05950 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:v6-zd — HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory, by I. Timrov, N. Marzari, M. Cococcioni
Related MARVEL publication:
- I. Timrov, N. Marzari, M. Cococcioni, HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory, Computer Physics Communications 279, 108455 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:7h-7q — Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals, by I. Timrov, F. Aquilante, M. Cococcioni, N. Marzari
Related MARVEL publication:
- I. Timrov, F. Aquilante, M. Cococcioni, N. Marzari, Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals, PRX Energy 1, 033003 (2022). [Open Access URL]
  Group(s): Marzari / Project(s): OSP

10.24435/materialscloud:mx-3a — A unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials, by T. Chiarotti, N. Marzari, A. Ferretti
Related MARVEL publication:
- T. Chiarotti, N. Marzari, A. Ferretti, A unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials, arXiv:2109.07972 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:ee-vg — Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals, by R. De Gennaro, N. Colonna, E. Linscott, N. Marzari
Related MARVEL publication:
- D. G. Riccardo, C. Nicola, L. Edward, M. Nicola, Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals, arXiv:2111.09550 (2021). [Open Access URL]
  Group(s): Kenzelmann, Marzari / Project(s): OSP
10.24435/materialscloud:2a-yh — Common workflows for computing material properties using different quantum engines, by S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, G. Pizzi
Related MARVEL publication:
- S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, G. Pizzi, Common workflows for computing material properties using different quantum engines, npj Computational Materials 7, 136 (2021). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD3, DD4, OSP
10.24435/materialscloud:cp-6s — Nonlinear quantum magnetophononics in SrCu2(BO3)2, by F. Giorgianni, B. Wehinger, S. Allenspach, N. Colonna, C. Vicario, P. Puphal, E. Pomjakushina, B. Normand, C. Rüegg
Related MARVEL publication:
- F. Giorgianni, B. Wehinger, S. Allenspach, N. Colonna, C. Vicario, P. Puphal, E. Pomjakushina, B. Normand, C. Rüegg, Ultrafast Frustration-Breaking and Magnetophononic Driving of Singlet Excitations in a Quantum Magnet, arXiv:2101.01189 (2021). [Open Access URL]
  Group(s): Kenzelmann / Project(s): OSP
10.24435/materialscloud:2p-e8 — Quantifying photoinduced polaronic distortions in inorganic lead halide perovskites nanocrystals, by O. Cannelli, N. Colonna, M. Puppin, T. Rossi, D. Kinschel, L. Leroy, J. Löffler, A. M. March, G. Doumy, A. A. Haddad, M. Tu, Y. Kumagai, D. Walko, G. Smolentsev, F. Krieg, S. C. Boehme, M. V. Kovalenko, M. Chergui, G. F. Mancini
Related MARVEL publication:
- O. Cannelli, N. Colonna, M. Puppin, T. C. Rossi, D. Kinschel, L. M. D. Leroy, J. Löffler, J. M. Budarz, A. M. March, G. Doumy, A. A. Haddad, M. Tu, Y. Kumagai, D. Walko, G. Smolentsev, F. Krieg, S. C. Boehme, M. V. Kovalenko, M. Chergui, G. F. Mancini, Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals, Journal of the American Chemical Society 143, 9048–9059 (2021). [Open Access URL]
  Group(s): Kenzelmann / Project(s): OSP
10.24435/materialscloud:f4-wv — Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen, by Y. Xiong, Q. Campbell, J. Fanghanel, C. Badding, H. Wang, N. Kirchner-Hall, M. Theibault, I. Timrov, J. Mondschein, K. Seth, R. Katz, A. Molina Villarino, B. Pamuk, M. Penrod, M. Khan, T. Rivera, N. Smith, X. Quintana, P. Orbe, C. Fennie, S. Asem-Hiablie, J. Young, T. Deutsch, M. Cococcioni, V. Gopalan, H. Abruña, R. Schaak, I. Dabo
Related MARVEL publication:
- Y. Xiong, Q. T. Campbell, J. Fanghanel, C. K. Badding, H. Wang, N. E. Kirchner-Hall, M. J. Theibault, I. Timrov, J. S. Mondschein, K. Seth, R. Katz, A. M. Villarino, B. Pamuk, M. E. Penrod, M. M. Khan, T. Rivera, N. C. Smith, X. Quintana, P. Orbe, C. J. Fennie, S. Asem-Hiablie, J. L. Young, T. G. Deutsch, M. Cococcioni, V. Gopalan, H. D. Abruña, R. E. Schaak, I. Dabo, Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen, Energy & Environmental Science 14, 2335–2348 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:pn-w9 — Gas transport across carbon nitride nanopores: a comparison of van der Waals functionals against the random-phase approximation, by M. Tohidi Vahdat, D. Campi, N. Colonna, N. Marzari, K. Agrawal Varoon
Related MARVEL publication:
- M. T. Vahdat, D. Campi, N. Colonna, N. Marzari, K. V. Agrawal, Gas Transport across Carbon Nitride Nanopores: A Comparison of van der Waals Functionals against the Random-Phase Approximation, The Journal of Physical Chemistry C 125, 18896 (2021). [Open Access URL]
  Group(s): Kenzelmann, Marzari / Project(s): DD3, OSP
10.24435/materialscloud:jt-32 — Ab initio electron-phonon interactions in correlated electron systems, by J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi
Related MARVEL publication:
- J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi, Ab Initio Electron-Phonon Interactions in Correlated Electron Systems, Physical Review Letters 127, 126404 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:76-zf — Electronic structure of water from Koopmans-compliant functionals, by J. Moraes De Almeida, N. Linh Nguyen, N. Colonna, W. Chen, C. Rodrigues Miranda, A. Pasquarello, N. Marzari
Related MARVEL publication:
- J. M. d. Almeida, N. L. Nguyen, N. Colonna, W. Chen, C. R. Miranda, A. Pasquarello, N. Marzari, Electronic Structure of Water from Koopmans-Compliant Functionals, Journal of Chemical Theory and Computation 17, 3923–3930 (2021). [Open Access URL]
  Group(s): Marzari, Pasquarello / Project(s): DD4, OSP
10.24435/materialscloud:m2-31 — Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses, by R. Géneaux, I. Timrov, C. Kaplan, A. Ross, P. Kraus, S. Leone
Related MARVEL publication:
- R. Géneaux, I. Timrov, C. J. Kaplan, A. D. Ross, P. M. Kraus, S. R. Leone, Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses, Physical Review Research 3, 033210 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:bf-cz — Importance of intersite Hubbard interactions in β-MnO₂: A first-principles DFT+U+V study, by R. Mahajan, I. Timrov, N. Marzari, A. Kashyap
Related MARVEL publication:
- R. Mahajan, I. Timrov, N. Marzari, A. Kashyap, Importance of intersite Hubbard interactions in β-MnO₂: A first-principles DFT+U+V study, Physical Review Materials 5, 104402 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:pg-50 — A microscopic picture of paraelectric perovskites from structural prototypes, by M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi
Related MARVEL publication:
- M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, A microscopic picture of paraelectric perovskites from structural prototypes, arXiv:2107.04628 (2021). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): OSP
10.24435/materialscloud:jx-fp — Extensive benchmarking of DFT+U calculations for predicting band gaps, by N. Kirchner-Hall, W. Zhao, Y. Xiong, I. Timrov, I. Dabo
Related MARVEL publication:
- N. E. Kirchner-Hall, W. Zhao, Y. Xiong, I. Timrov, I. Dabo, Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps, Applied Sciences 11, 2395 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.5281/zenodo.5814984 — Dataset of "Atomic-level description of thermal fluctuations in inorganic lead halide perovskites" publication, by O. Cannelli, J. Wiktor, N. Colonna, L. M. D. Leroy, M. Puppin, C. Bacellar, I. Sadykov, F. Krieg, G. Smolentsev, M. V. Kovalenko, A. Pasquarello, M. Chergui, G. F. Mancini
Related MARVEL publication:
- C. Oliviero, W. Julia, C. Nicola, L. Ludmila, P. Michele, B. Camila, S. Ilia, K. Franziska, S. Grigory, K. M. V., P. Alfredo, C. Majed, M. G. F., Atomic-level description of thermal fluctuations in inorganic lead halide perovskites, arXiv:2111.02179 (2021).
  Group(s): Kenzelmann, Pasquarello / Project(s): DD3, OSP
10.5281/zenodo.4195051 — The OPTIMADE Specification, by C. Andersen, R. Armiento, E. Blokhin, G. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston
Related MARVEL publication:
- C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. D. Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, X. Yang, OPTIMADE, an API for exchanging materials data, Scientific Data 8, 217 (2021). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): OSP
github.com/ltalirz/livecoms-atomistic-software — Trends in atomistic simulation software usage, by L. Talirz
Related MARVEL publication:
- L. Talirz, L. M. Ghiringhelli, B. Smit, Trends in Atomistic Simulation Software Usage [Article v1.0], Living Journal of Computational Molecular Science 3, 1483 (2021). [Open Access URL]
  Group(s): Marzari, Pizzi, Smit / Project(s): DD4, OSP
github.com/aiidalab/aiidalab-home — AiiDAlab - Home, by the AiiDAlab team
Related MARVEL publication:
- A. V. Yakutovich, O. S. Kristjan Eimre, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, C. A. Pignedoli, AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows, Computational Materials Science 188, 110165 (2021). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD4, OSP
10.24435/materialscloud:az-b2 — Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, by N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari
Related MARVEL publications:
- S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, G. Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
- L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari, Materials Cloud, a platform for open computational science, Scientific Data 7, 299 (2020). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
- N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Nature Nanotechnology 13, 246 (2018). [Open Access URL]
  Group(s): Marzari / Project(s): DD3, OSP
10.24435/materialscloud:vp-wm — Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations, by I. Timrov, N. Marzari, M. Cococcioni
Related MARVEL publication:
- I. Timrov, N. Marzari, M. Cococcioni, Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations, Physical Review B 103, 045141 (2021). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:42-fm — Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks, by D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit
Related MARVEL publication:
- D. Ongari, L. Talirz, B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution, ACS Central Science 6, 1898 (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4, OSP
10.24435/materialscloud:27-pz — Pulay forces in density-functional theory with extended Hubbard functionals: from nonorthogonalized to orthogonalized manifolds, by I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, N. Marzari
Related MARVEL publication:
- I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, N. Marzari, Pulay forces in density-functional theory with extended Hubbard functionals: from nonorthogonalized to orthogonalized manifolds, Physical Review B 102, 235159 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:gb-90 — Evidence of large polarons in photoemission band mapping of the perovskite semiconductor CsPbBr₃, by M. Puppin, S. Polishchuk, N. Colonna, A. Crepaldi, D. Dirin, O. Nazarenko, R. De Gennaro, G. Gatti, S. Roth, T. Barillot, L. Poletto, R. P. Xian, L. Rettig, M. Wolf, R. Ernstorfer, M. V. Kovalenko, N. Marzari, M. Grioni, M. Chergui
Related MARVEL publication:
- M. Puppin, S. Polishchuk, N. Colonna, A. Crepaldi, D. N. Dirin, O. Nazarenko, R. De Gennaro, G. Gatti, S. Roth, T. Barillot, L. Poletto, R. P. Xian, L. Rettig, M. Wolf, R. Ernstorfer, M. V. Kovalenko, N. Marzari, M. Grioni, M. Chergui, Evidence of large polarons in photoemission band mapping of the perovskite semiconductor CsPbBr₃, Physical Review Letters 124, 206402 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:w0-sz — Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method, by O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, A. Dal Corso
Related MARVEL publication:
- O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, A. D. Corso, Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method, Physical Review B 102, 035156 (2020).
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:t5-af — Electronic structure of pristine and Ni-substituted LaFeO₃ from near edge x-ray absorption fine structure experiments and first-principles simulations, by I. Timrov, P. Agrawal, X. Zhang, S. Erat, R. Liu, A. Braun, M. Cococcioni, M. Calandra, N. Marzari, D. Passerone
Related MARVEL publication:
- I. Timrov, P. Agrawal, X. Zhang, S. Erat, R. Liu, A. Braun, M. Cococcioni, M. Calandra, N. Marzari, D. Passerone, Electronic structure of pristine and Ni-substituted LaFeO₃ from near edge x-ray absorption fine structure experiments and first-principles simulations, Physical Review Research 2, 033265 (2020). [Open Access URL]
  Group(s): Marzari, Passerone / Project(s): OSP
10.24435/materialscloud:dd-nz — Automated high-throughput Wannierisation, by V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, A. A. Mostofi
Related MARVEL publication:
- V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, A. A. Mostofi, Automated high-throughput Wannierisation, npj Computational Materials 6, 66 (2020). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
10.24435/materialscloud:2020.0027/v1 — AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, by S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, G. Pizzi
Related MARVEL publication:
- S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, G. Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): DD3, OSP
10.24435/materialscloud:2020.0021/v1 — Quantum ESPRESSO at the exascale, by P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. De Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni
Related MARVEL publication:
- P. Giannozzi, O. Baseggio, P. Bonfa, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. F. Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni, Quantum ESPRESSO toward the exascale, The Journal of Chemical Physics 152, 154105 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): DD3, OSP
10.24435/materialscloud:2020.0016/v1 — Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials, by A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. De Gironcoli, M. Cococcioni
Related MARVEL publication:
- A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. de Gironcoli, M. Cococcioni, Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials, Physical Review B 101, 064305 (2020). [Open Access URL]
  Group(s): Marzari / Project(s): OSP
10.24435/materialscloud:2019.0029/v1 — MD trajectories of semiconductor-water interfaces and relaxed atomic structures of semiconductor surfaces, by Z. Guo, F. Ambrosio, W. Chen, P. Gono, A. Pasquarello
Related MARVEL publication:
- N. G. Hörmann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, N. Marzari, Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water, npj Computational Materials 5, 100 (2019). [Open Access URL]
  Group(s): Marzari, Pasquarello / Project(s): DD3, OSP
10.24435/materialscloud:2018.0003/v3 — In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, by R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit
Related MARVEL publications:
- L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari, Materials Cloud, a platform for open computational science, Scientific Data 7, 299 (2020). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
- R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, Chemistry of Materials 30, 5069–5086 (2018). [Open Access URL]
  Group(s): Smit, Pizzi / Project(s): DD4, OSP
10.24435/materialscloud:2018.0001/v3 — A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency (Version 1.1, data download), by G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari
Related MARVEL publication:
- G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, npj Computational Materials 4, 72 (2018). [Open Access URL]
  Group(s): Marzari / Project(s): DD3, OSP