European Union, Horizon 2020, Research and Innovation Action, MaX, Grant n. 676598


ELSI: A unified software interface for Kohn–Sham electronic structure solvers
V. Wen-zheYua, F. Corsetti, A. García, W. P.Huhn, M. Jacquelin, W. Jia, B.  Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, Á. Vázquez-Mayagoitia, C. Yang, H. Yang, V. Blum
Computer Physics Communications, 2018, 222, pp 267-285. DOI: 10.1016/j.cpc.2017.09.007

First-principle investigations of carrier multiplication in Si nanocrystals: A short review
I. Marri and S. Ossicini
AIP Conference Proceedings, 2018,1990, 020002. DOI: 10.1063/1.5047756

Bonds, lone pairs, and shells probed by means of on-top dynamical correlations.
S. Pittalis, D. Varsano, A. Delgado, C. A. Rozzi
European Physical Journal B, 2018, 91, p 187.
DOI: 10.1140/epjb/e2018-90143-4

Linear scaling DFT calculations for large tungsten systems using an optimized local basis.
S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, L. Genovese
Nuclear Materials and Energy, 2018. DOI:10.1016/j.nme.2018.01.002

Quantum Crystallography: Current Developments and Future Perspectives
A. Genoni, L. Bučinský, N. Claiser, J. Contreras‐García, B. Dittrich, P. M. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J.‐M. Gillet, D. Jayatilaka, P. Macchi, A. Ø. Madsen, L. Massa, C. F. Matta, K. M. Merz Jr., P. N. H. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky
Chemistry – A European Journal, 2018, 24, pp 10881-10905
DOI: 10.1002/chem.201705952

Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator.
A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari
Physical Review Letters, 2018, 120, 117701
DOI: 10.1103/PhysRevLett.120.117701

Koopmans-compliant functionals for extended system: band gaps of semiconductors and insulators
N.-L. Nguyen, N. Colonna, A. Ferretti, N. Marzari
Physical Review X, 2018, 8, 2, 021051. DOI: 10.1103/PhysRevX.8.021051

Ferromagnetic and Antiferromagnetic Coupling of Spin Molecular Interfaces with High Thermal Stability
G. Avvisati, P. Mondelli, P. Gargiani, C. Cardoso, D. Varsano, A. Ferretti, M.G. Betti
Nano Letters, 2018, 18, pp 2268-2273. DOI: 10.1021/acs.nanolett.7b04836

An ab-initio approach to describe coherent and non-coherent exciton dynamics
D. Sangalli, E. Perfetto, G. Stefanucci, A. Marini
European Physical Journal B, 2018, 91, 172. DOI: 10.1140/epjb/e2018-90126-5

The PSML format and library for norm-conserving pseudopotential data curation and interoperability
A. García, M. J. Verstraete, Y. Pouillon, J. Junquera
Computer Physics Communications, 2018, 227, pp 51-71. DOI: 10.1016/j.cpc.2018.02.011

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari
Nature Nanotechnology, 2018, 13, 246–252. DOI: 10.1038/s41565-017-0035-5

Breathing bands due to molecular order in CH3NH3PbI3
M. Wierzbowska, J. J. Meléndez, D. Varsano
Computational Materials Science, 2018, 142, 361-371. DOI: 10.1016/j.commatsci.2017.10.039

Bright Electroluminescence from Single Graphene Nanoribbon Junctions
M. C. Chong, N. Afshar-Imani, F. Scheurer, C. Cardoso, A. Ferretti, D. Prezzi, G. Schull
Nano Letters, 2018, 18 (1), pp 175–181. DOI: 10.1021/acs.nanolett.7b03797

Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands
M. Brotons-Gisbert, A. Segura, R. Robles, E. Canadell, P. Ordejón, J. F. Sánchez-Royo
Physical Review Materials, 2018, 2, 054602
DOI: 10.1103/PhysRevMaterials.2.054602

Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation
A. Urru, A. Dal Corso
Surface Science, 2018, 671, pp 17-26. DOI: 10.1016/j.susc.2018.01.006

Ultrafast Charge Migration in XUV Photoexcited Phenylalanine: A First-Principles Study Based on Real-Time Nonequilibrium Green’s Functions
E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Journal of Physical Chemistry Letters, 2018, 9 (6), pp 1353–1358. DOI: 10.1021/acs.jpclett.8b00025

Charge Separation in Donor–C60 Complexes with Real-Time Green Functions: The Importance of Nonlocal Correlations
E. Viñas Boström, A. Mikkelsen, C. Verdozzi, E. Perfetto, G. Stefanucci
Nano Letters, 2018, 18 (2), pp 785–792. DOI: 10.1021/acs.nanolett.7b03995

Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides
H. Y. Chen, M. Palummo, D. Sangalli, M. Bernardi
Nano Letters, 2018, 18, pp 3839-3843. DOI: 10.1021/acs.nanolett.8b01114

Spin Proximity Effects in Graphene/Topological Insulator Heterostructures
K. Song, D. Soriano, A. W. Cummings, R. Robles, P. Ordejón, S. Roche
Nano Letters, 2018, 18, 2033. DOI: 10.1021/acs.nanolett.7b05482

Spin-Crossover in an Exfoliated 2D Coordination Polymer and Its Implementation in Thermochromic Films
S. Suárez-García, N. N. Adarsh, G. Molnár, A. Bousseksou, Y. Garcia, M. M. Dîrtu, J. Saiz-Poseu, R. Robles, P. Ordejón, D. Ruiz-Molina
ACS Applied Nano Materials,  2018, 1, 2662.   DOI: 10.1021/acsanm.8b00341

Mechanisms behind the enhancement of thermal properties of graphene nanofluids
M.R. Rodriguez-Laguna, A. Castro-Alvarez, M. Sledzinska, J. Maire, F. Costanzo, B. Ensing, M. Pruneda, P. Ordejon, C.M.Sotomayor Torres,  P. Gomez-Romero, E. Chavez-Angel.
Nanoscale, 2018, 10, 15402-15409. DOI: 10.1039/c8nr02762

First principles analysis of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density
B. Guster, E. Canadell, M. Pruneda, P. Ordejón
2D MATERIALS, 2018, 5, 025024. DOI: 10.1088/2053-1583/aab568

Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes
F. Covito, E. Perfetto, A. Rubio, G. Stefanucci
Physical Review A, 2018, 97, 061401(R).  DOI: 10.1103/PhysRevA.97.061401

Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green’s functions
M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi
Physical Review B, 2018, 98, 041405(R). DOI: 10.1103/PhysRevB.98.041405


Lamb shift of the Dirac cone of graphene
P. M. M. C. de Melo, A. Marini
Europhysics Letters, 2017, 116 (4). DOI: 10.1209/0295-5075/116/43001

Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies
D. Sangalli, J. A. Berger, C. Attaccalite, M. Grüning, P. Romaniello
Physical Review B, 2017, 95 (15). DOI: 10.1103/PhysRevB.95.155203

Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi‐harmonic approximation
M. Palumbo, A. Dal Corso
Physica Status Solidi b, 2017, 254 (9). DOI: 10.1002/pssb.201700101

Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters
V. Obersteiner, G. Huhs, N. Papior, E. Zojer
Nano Letters, 2017, 17 (12), pp 7350–7357. DOI: 10.1021/acs.nanolett.7b03066

Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta.
N. Papior, N. Lorente, T. Frederiksen, A. García, M. Brandbyge
Computer Physics Communications, 2017, 212, pp. 8-24
DOI: 10.1016/j.cpc.2016.09.022

Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study
M. Bertocchi et al.,
Physica status solidi C , 2017,14, 1700193. DOI: 10.1002/pssc.201700193

Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation
I. Marri, M. Govoni and S. Ossicini
Physics status solidi C, 2017, 14, 1700198. DOI: 10.1002/pssc.201700198

Probing optical excitations in chevron-like armchair graphene nanoribbons.
R. Denk, A. Lodi-Rizzini, S. Wang, M. Hohage, P. Zeppenfeld, J. Cai, R. Fasel, P. Ruffieux, R. Berger, Z. Chen, A. Narita, X. Feng, K. Mullen, R. Biagi, V. De Renzi, D. Prezzi, A. Ruini, A. Ferretti
Nanoscale, 2017, 9, 18326. DOI: 10.1039/C7NR06175G

Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach
G.T. Feliciano, C.Sanz-Navarro, M.D. Coutinho-Neto, P. Ordejon, R.H. Scheicher, A.R. Rocha
Journal of Physical Chemistry B, 2018, 122, 485.
DOI: 10.1021/acs.jpcb.7b03475

Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals.
G. Sansone, A. Ferretti, L. Maschio
Journal of Chemical Physics, 2017, 147, 114101. DOI: 10.1063/1.4986398

Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2
A. Molina-Sánchez, D.  Sangalli, L. Wirtz, A. Marini
Nano Letters, 2017, 17 (8), pp 4549–4555. DOI: 10.1021/acs.nanolett.7b00175

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
S. Mohr, W. Dawson, M. Wagner, D. Caliste, T. Nakajima, L. Genovese
Journal of Chemical Theory and Computation, 2017, 13 (10), pp 4684–4698. DOI: 10.1021/acs.jctc.7b00348

Graphene-based synthetic antiferromagnets and ferrimagnets
P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares
Nature Communications, 2017, 8, 699. DOI: 10.1038/s41467-017-00825-9

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
S. Mohr, M. Masella, L. E. Ratcliff, L. Genovese
Journal of Chemical Theory and Computation, 2017, 13 (9), pp 4079–4088. DOI: 10.1021/acs.jctc.7b00291

How To Identify Plasmons from the Optical Response of Nanostructures
R. Zhang, L. Bursi, J. D. Cox, Y. Cui, C. M. Krauter, A. Alabastri, A. Manjavacas, A. Calzolari, S. Corni, E. Molinari, E. A. Carter, F. J. García de Abajo, H. Zhang,  P. Nordlander
ACS Nano, 2017, 11 (7), pp 7321–7335. DOI: 10.1021/acsnano.7b03421

Accurate thermal conductivities from optimally short molecular dynamics simulations
L. Ercole, A. Marcolongo, S. Baroni
Scientific Reports, 2017, 7, 15835,  DOI:10.1038/s41598-017-15843-2

A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems
J. Romero, E. Phillips, G. Ruetsch, M. Fatica, F. Spiga, P. Giannozzi
In: High Performance Computing Systems. Performance Modeling, Benchmarking, and Simulation. PMBS 2017. Lecture Notes in Computer Science, 2017, 10724. DOI:10.1007/978-3-319-72971-8_4

Carbon nanotubes as excitonic insulators 
D. Varsano, S. Sorella, D. Sangalli, M. Barborini, S. Corni, E. Molinari, M. Rontani
Nature Communications, 2017, 8 1461. DOI:10.1038/s41467-017-01660-8

Advanced capabilities for materials modelling with QuantumESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli,P. Delugas, R. A. DiStasio Jr, A. Ferretti, A. FlorisG. FratesiG. FugalloR. GebauerU. GerstmannF. GiustinoT. GorniJ. JiaM. KawamuraH-Y KoA. Kokalj,E. KüçükbenliM. LazzeriM. MarsiliN. MarzariF. MauriN. L. NguyenH-V. Nguyen,A. Otero-de-la-RozaL. PaulattoS. PoncéD. RoccaR. SabatiniB. SantraM. SchlipfA. P. SeitsonenA. SmogunovI. TimrovT. ThonhauserP. UmariN. VastX. Wu, S. Baroni 
J. Physics: Condensed Matter, 2017, 29 (46),  465901-465931. DOI 10.1088/1361-648X/aa8f79

FePc adsorption on the moire superstructure of graphene intercalated with a Co layer 
G. Avvisati, S. Lisi, P. Gargiani, A. Della Pia, O. De Luca, D. Pacile’, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, M.G. Betti
J. Phys. Chem. C, 2017, 121 (3), 1639-1647. DOI:10.1021/acs.jpcc.6b09875

Many-body correlations and coupling in benzene-dithiol junctions 
T. Rangel, A. Ferretti, V. Olevano, G.-M. Rignanese
Phys. Rev.B, 2017, 95, 115137. DOI: 10.1103/PhysRevB.95.115137

A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
A. Merkys, N. Mounet, A. Cepellotti, N. Marzari, S. Gražulis, G. Pizzi
Journal of Cheminformatics, 2017, 9. DOI:10.1186/s13321-017-0242-y

Role of Quantum-confinement in Anatase nanosheets 
D. Varsano, G. Giorgi, K Yamashita, M. Palummo
J. Phys. Chem. Lett., 2017, 8. DOI:10.1021/acs.jpclett.7b01717

Theoretical S1 ← S0 absorption energies of the anionic forms of oxyluciferin by Variational Monte Carlo and Many Body Green’s Function Theory 
E. Coccia, D. Varsano, L. Guidoni
Chem. Theory Comput., 2017, 13, 4357. DOI:10.1021/acs.jctc.7b00505

First Principle Studies of B and P Doped Si Nanocrystals
I. Marri, E. Degoli, S. Ossicini
Physica Status Solidi A, 2017, 215, 3. DOI: 10.1002/pssa.201700414

Doped and codoped silicon nanocrystals: The role of surfaces and interfaces
I. Marri, E. Degoli, S. Ossicini
Progress in Surface Science, 2017, 92, 4, pp 375-408. DOI: 10.1016/j.progsurf.2017.07.003

Performance Analysis and Optimization of the FFTXlib on the Intel Knights Landing Architecture
M. Wagner, V. López, J. Morillo, C. Cavazzoni, F. Affinito, J. Giménez, J. Labarta
46th International Conference on Parallel Processing Workshops (ICPPW), 2017. DOI: 10.1109/ICPPW.2017.44

Thermal and transport properties of pristine single-layer hexagonal boron nitride: A first principle investigation
S. Illera, M. Pruneda, L. Colombo, P. Ordejón
Physical Review Materials, 2017, 1, 044006
DOI: 10.1103/PhysRevMaterials.1.044006

Growth of Twin-Free and Low-Doped Topological Insulators on BaF2(111)
F. Bonell, M.G. Cuxart, K. Song, R. Robles, P. Ordejón, S. Roche, A. Mugarza, S. O. Valenzuela
Crystal Growth & Design, 2017, 17, 4655
DOI: 10.1021/acs.cgd.7b00525

Voltage-Induced Coercivity Reduction in Nanoporous Alloy Films: A Boost toward Energy-Efficient Magnetic Actuation
A. Quintana, J. Zhang, E. Isarain-Chávez, E. Menéndez, R. Cuadrado, R. Robles, M. D. Baró, M. Guerrero, S. Pané, B. J. Nelson, C. M. Müller, P. Ordejón, J. Nogués, E. Pellicer, J. Sort
Advanced Functional Materials, 2017, 27, 1701904
DOI: 10.1002/adfm.201701904


First-principles approach to excitons in time-resolved and angle-resolved photoemission spectra 
E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Physical Review B, 201694, 245303. DOI: 10.1103/PhysRevB.94.245303

Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS 
C. E. P. Villegas, A. R. Rocha, A. Marini
Physical Review B, 201694, 134306. DOI: 10.1103/PhysRevB.94.134306

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost
M. Rosa, M. Micciarelli, A. Laio, S. Baroni
Journal of Chemical Theory and Computation, 2016, 12 (9), 4385–4389. DOI: 10.1021/acs.jctc.6b00470

Theoretical description of protein field effects on electronic excitations of biological chromophores 
D. Varsano, S. Caprasecca, E. Coccia
Journal of Physics: Condensed Matter, 2016, 29, 13002. DOI: 10.1088/0953-8984/29/1/013002

Effects of G-Quadruplex Topology on Electronic Transfer Integrals 
W. Sun, D. Varsano, R. Di Felice
Nanomaterials, 2016, 6, 184 DOI: 10.3390/nano6100184

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution 
I. Timrov, M. Micciarelli, M. Rosa, A. Calzolari, S. Baroni
J. Chem. Theory and Computation, 2016, 12 (9), pp 4423-4429. DOI: 10.1021/acs.jctc.6b00417

Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds 
Z. J. Ying, V. Brosco, G. M. Lopez, D. Varsano, P. Gori-Giorgi, J. Lorenzana
Physical Review B, 2016, 94 (7). DOI: 10.1103/PhysRevB.94.075154

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals 
N. L. Nguyen, G. Borghi, A. Ferretti, N. Marzari
J. Chem. Theory and Computation, 2016, 12 (8), pp 3948-3958. DOI: 10.1021/acs.jctc.6b00145

Anomalous Temperature Dependence of the Band Gap in Black Phosphorus 
C. E. P. Villegas, A. R. Rocha, A. Marini
Nano Letters, 2016, 16 (8), 5095-5101. DOI: 10.1021/acs.nanolett.6b02035

Dielectrics in a time-dependent electric field: A real-time approach based on density-polarization functional theory 
M. Gruning, D. Sangalli, C. Attaccalite
Phys. Rev. B., 2016, 94 (3), 035149. DOI: 10.1103/PhysRevB.94.035149

Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon 
D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini
Phys. Rev. B., 2016, 94 (19), 195205. DOI: 10.1103/PhysRevB.93.195205

Temperature-dependent excitonic effects in the optical properties of single-layer MoS2 
A. Molina-Sanchez, M. Palummo, A. Marini, L. Wirtz
Phys. Rev. B., 2016, 94 (15), 155435. DOI: 10.1103/PhysRevB.93.155435

Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110) 
A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani, M. G. Betti
J. of Phys. Chem. C. 120 (13), 7323-7331 (2016). DOI: 10.1021/acs.jpcc.5b11884

Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz 
P. M.M. C. de Melo, A. Marini
Phys. Rev. B., 2016, 93 (15), 155102. DOI: 10.1103/PhysRevB.93.155102

Electron-vibration coupling induced renormalization in the photoemission spectrum of diamondoids 
A. Gali, T. Demjan, M. Voros, G. Thiering, E. Cannuccia, A. Marini
Nature Comm., 2016, 7, 11327. DOI: 10.1038/ncomms11327

Photo-Induced Bandgap Renormalization Governs the Ultrafast Response of Single-Layer MoS
E. E. A. Pogna, M. Marsili, D. De Fazio, S. Dal Conte, C. Manzoni, D. Sangalli, D. Yoon, A. Lombardo, A. C. Ferrari, A. Marini, G. Cerullo, D. Prezzi
ACS NANO, 2016, 10 (1), 1182-1188. DOI: 10.1021/acsnano.5b06488


Nonequilibrium Bethe-Salpeter equation for transient photoabsorption spectroscopy 
E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Phys. Rev. B., 2015, 92 (20), 205304. DOI: 10.1103/PhysRevB.92.205304

Related publications

Band structure diagram paths based on crystallography 
Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka
Computational Materials Science, 2017, 128, 140-184 DOI:10.1016/j.commatsci.2016.10.015

AiiDA: automated interactive infrastructure and database for computational science 
G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, B. Kozinsky
Computational Materials Science, 2016,111, 218 125137  DOI:10.1016/j.commatsci.2015.09.013

Accurate tight-binding Hamiltonians for two-dimensional and layered materials 
L. A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, M. Buongiorno Nardelli
Phys. Rev. B, 2016,93, 125137 DOI: 10.1103/PhysRevB.93.125137

Ab initio study of electron-phonon coupling in rubrene
P. Ordejon, D. Boskovic, M. Panhans, F. Ortmann.
Physical Review B, 2017, 96, 035202
DOI: 10.1103/PhysRevB.96.035202

Precision and efficiency in solid-state pseudopotential calculations
G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N.  Marzari

A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M. Lass, S. Mohr, H. Wiebeler, R. D. Kuhne, C. Plessl,
Conference Proceedings PASC18, 2018 DOI: 10.1145/3218176.3218231

Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory
U. Alekseeva, G. Michalicek, D. Wortmann, S. Blügel
In: Aldinucci M., Padovani L., Torquati M. (eds) Euro-Par 2018: Parallel Processing. Euro-Par 2018.
Lecture Notes in Computer Science, 2018, 11014. DOI: 10.1007/978-3-319-96983-1_52


D. Varsano, Yambo: a general purpose tool for theoretical spectroscopy (LinkedIn 2017)

G. Chiarotti, Designing Materials with High Performance Computing (LinkedIn Pulse 2016)