OSP
- 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
- 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]
- 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, arXiv:2011.03271, to be published inPhysical Review B (2020). [Open Access URL]
Group(s): Marzari / Project(s): OSP
- I. Timrov, N. Marzari, M. Cococcioni, Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations, arXiv:2011.03271, to be published inPhysical Review B (2020). [Open Access URL]
- 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
- 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]
- 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
- 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]
- 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
- 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]
- 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
- 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).
- 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
- 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]
- 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
- 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]
- 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
- 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]
- 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
- 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]
- 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
- 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]
- 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
- 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]
- 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
- 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]
- 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
- 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]