Quantum ESPRESSO towards the exascale

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, and S. Baroni

Journal of Chemical Physics 152, 154105 (2020) DOI: 10.1063/5.0005082

Optical Properties of Lead-Free Double Perovskites by Ab Initio Excited-State Methods

M. Palummo, E. Berrios, D. Varsano, and G. Giorgi

ACS Energy Lett. 2020, 5, 2, 457–463 (2020) DOI: 10.1021/acsenergylett.9b02593

Magneto-optical response of chromium trihalide monolayers: chemical trends

A. Molina-Sánchez, G. Catarina, D. Sangalli, and J. Fernández-Rossier

J. Mater. Chem. C, 2020,8, 8856-8863 (2020) DOI: 10.1039/D0TC01322F

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

M. Palummo, D. Varsano, E. Berríos, K. Yamashita and G. Giorgi

Energies 13, 3516 (2020) DOI: 10.3390/en13143516

Heat and charge transport in H2O at ice-giant conditions from ab initio MD simulations

F. Grasselli, L. Stixrude, and S. Baroni

Nat Commun 11, 3605 (2020) DOI: 10.1038/s41467-020-17275-5

Reproducibility in G0W0 calculations for solids

T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F. H. da Jornada, M. J. van Setten, O. K.Orhan, D. D. O’Regan, A. Canning, A. Ferretti, A. Marini, G. M. Rignanese, J. Deslippe, S. G.Louie, and J. B.Neaton

Computer Physics Communications 255, 107242 (2020) DOI: 10.1016/j.cpc.2020.107242

Self-consistent screening enhances stability of the nonequilibrium excitonic insulator phase

E. Perfetto, A. Marini, G. Stefanucci

Phys. Rev. B 102, 085203 (2020) DOI: 10.1103/PhysRevB.102.085203

Siesta: Recent Developments and Applications

A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J. I. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V. M. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. G. Mayo, S. Mohr, P. Ordejón, A. Postnikov, M. Pruneda, R. Robles, D. Sánchez-Portal, J. M. Soler, R. Ullah, V. Yu, and J. Junquera

The Journal of Chemical Physics 152, 204108 (2020) DOI: 10.1063/5.0005077

Exciton-Phonon Interaction and Relaxation Times from First Principles

H. Chen, D. Sangalli, M. Bernardi

Phys. Rev. Lett. 125, 107401 (2020) DOI: 10.1103/PhysRevLett.125.107401

The CECAM electronic structure library and the modular software development paradigm

M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. Garcia, V. M. Garcia-Suarez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M. A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O'Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, and V. Wen-zhe Yu

J. Chem. Phys. 153, 024117 (2020) DOI: 10.1063/5.0012901

Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures

I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini

Phys. Chem. Chem. Phys. 22, 25593-25605 (2020) DOI: 10.1039/D0CP04013D

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

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, and G. Pizzi

Scientific Data 7, 300 (2020) DOI: 10.1038/s41597-020-00638-4

Real-time modelling of Optical orientation in GaAs: generation and decay of the degree of spin polarization

M. D'Alessandro and D. Sangalli

Phys. Rev. B 102, 104437 (2020) DOI: 10.1103/PhysRevB.102.104437

Automated high-throughput Wannierisation

V. Vitale, G. Pizzi, A. Marrazzo, J. Yates, N. Marzari, and A. Mostofi

npj Comput Mater 6, 66 (2020) DOI: 10.1038/s41524-020-0312-y

Materials Cloud, a platform for open computational science

L. Talirz, .l 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, and N. Marzari
 

Scientific Data 7, 299 (2020) DOI: 10.1038/s41597-020-00637-5

Electrosorption at metal surfaces from first principles

N. G. Hörmann, N. Marzari, and K. Reuter

npj Computational Materials 6, 136 (2020) DOI: 10.1038/s41524-020-00394-4

Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction

H. Jia, B. Zimmermann, G. Michalicek, G. Bihlmayer, and S. Blügel

Phys. Rev. Materials 4, 024405 (2020) DOI:https://doi.org/10.1103/PhysRevMaterials.4.024405

Intrinsic edge excitons in two-dimensional MoS2

P. D'Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari, and Elisa Molinari

Phys. Rev. B 101, 161410 (2020) DOI:10.1103/PhysRevB.101.161410

ELSI — An open infrastructure for electronic structure solvers

V. Wen-zhe Yu, C. Campos, W. Dawson, A. García, V. Havu, B. Hourahine, W. P Huhn, M. Jacquelin, W. Jia, M. Keçeli, R. Laasner, Y. Li, Lin Lin, J. Lu, J. Moussa, J. E Roman, Á. Vázquez-Mayagoitia, C. Yang, V. Blum

Comp. Phys. Comm. Vol, 107459 (2020) DOI: 10.1016/j.cpc.2020.107459

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso

Physical Review B 102, 035156 (2020) DOI: 10.1103/PhysRevB.102.035156

Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3

A. Marrazzo, N. Marzari, and M. Gibertini

Phys. Rev. Research 2, 012063 (2020) DOI:10.1103/PhysRevResearch.2.012063

Observation of an Excitonic Mott Transition through Ultrafast Core-cum-Conduction Photoemission Spectroscopy

M. Dendzik, R. P. Xian, E. Perfetto, D. Sangalli, D. Kutnyakhov, S. Dong, S. Beaulieu, T. Pincelli, F. Pressacco, D. Curcio, S. Y. Agustsson, M. Heber, J. Hauer, W. Wurth, G. Brenner, Y. Acremann, P. Hofmann, M. Wolf, A. Marini, G. Stefanucci, L. Rettig, and R. Ernstorfer

Phys. Rev. Lett. 125, 096401 (2020) DOI: 10.1103/PhysRevLett.125.096401

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

M. Uhrin, S. P. Huber, J. Yu, N. Marzari, and G.Pizzi

Computational Materials Science 187, 110086 (2020) DOI: 10.1016/j.commatsci.2020.110086

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. Hossein Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, and J. Hutter

J. Chem. Phys. 152, 194103 (2020) DOI: 10.1063/5.0007045@jcp.2020.ESS2020.issue-1

Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers

H. Jia, B. Zimmermann, M. Hoffmann, M. Sallermann, G. Bihlmayer, and S. Blügel

Phys. Rev. Materials 4, 094407 (2020) DOI: 10.1103/PhysRevMaterials.4.094407

Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy

N. Cavani, M. De Corato, A. Ruini, D. Prezzi, E. Molinari, A. Lodi Rizzini, A. Rosi, R. Biagi, V. Corradini, X.-Y. Wang, X. Feng, A. Narita, K. Muellen, and V. De Renzi

Nanoscale 12, 19681-19688 (2020) DOI: 10.1039/D0NR05763K

Countdown Slack: A Run-Time Library to Reduce Energy Footprint in Large-Scale MPI Applications

D. Cesarini, A. Bartolini, A. Borghesi, C. Cavazzoni, M. Luisier and L. Benini

IEEE Transactions on Parallel and Distributed Systems, vol. 31, no. 11, pp. 2696-2709 (2020) DOI: 10.1109/TPDS.2020.3000418

Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): A first principles approach

M. Hosseini, D. E. P. Vanpoucke, P. Giannozzi, M. Berahmanf, and N. Hadipour

RSC ADVANCES, 10, 4786–4794 (2020) DOI:10.1039/c9ra09196c

Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application

M. G. Pala, P. Giannozzi, and D. Esseni

Phys. Rev. B 102, 045410 (2020) DOI: 10.1103/PhysRevB.102.045410

A monolayer transition metal dichalcogenide as a topological excitonic insulator

D. Varsano, M. Palummo, E. Molinari, and M. Rontani

Nature Nanotechnology 15, 367–372 (2020) DOI:10.1038/s41565-020-0650-4

Pump-driven normal-to-excitonic insulator transition: Josephson oscillations and signatures of BEC-BCS crossover in time-resolved ARPES

E. Perfetto, D. Sangalli, A. Marini, and G. Stefanucci

Phys. Rev. Materials 3, 124601 (2019) DOI: 10.1103/PhysRevMaterials.3.124601

Topological quantization and gauge invariance of charge transport in liquid insulators

F. Grasselli and S. Baroni

Nature Physics volume 15, pages 967–972 (2019) DOI:10.1038/s41567-019-0562-0

Fast hybrid density-functional computations using plane-wave basis sets

I. Carnimeo, S. Baroni, and P. Giannozzi

Electron. Struct. 1, 015009 (2019) DOI: 10.1088/2516-1075/aaf7d4

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

R. Bertossa, F. Grasselli, L. Ercole, and S. Baroni

Phys. Rev. Lett. 122, 255901 (2019) DOI:https://doi.org/10.1103/PhysRevLett.122.255901

Coexistence of Elastic Modulations in the Charge Density Wave State of 2H-NbSe2

B. Guster, C. Rubio Verdú, R. Robles, J. Zaldívar, P. Dreher, J. M. Alonso Pruneda, J. A. Silva Guillén, C. Deung-Jang, J. I. Pascual, M. M. Ugeda, P. Ordejón, and E. Canadell

Nano Lett. 19, 5, 3027-3032 (2019) DOI: 10.1021/acs.nanolett.9b00268

Evidence for the weak coupling scenario of the Peierls transition in the blue bronze

B. Guster, M. Pruneda, P. Ordejón, E. Canadell, and J. P. Pouget

Phys. Rev. Materials 3, 5 (2019) DOI:https://doi.org/10.1103/PhysRevMaterials.3.055001

Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations

R. Cuadrado and M. Pruneda

Nanomaterials 9, 12, 1764 (2019) DOI: 10.3390/nano9121764

Electronic and optical properties of doped TiO2 by many-body perturbation theory

M. O. Atambo, D. Varsano, A. Ferretti, S. S. Ataei, M. J. Caldas, E. Molinari, and A. Selloni

Phys. Rev. Materials 3, 4 (2019) DOI:https://doi.org/10.1103/PhysRevMaterials.3.045401

Many-body perturbation theory calculations using the yambo code

D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, G. Prandini, P. Bonfà, M. O. Atambo, F. Affinito, M. Palummo, A. Molina-Sánchez, C. Hogan, M. Grüning, D. Varsano and A. Marini

Journal of Physics: Condensed Matter 31, 32 (2019) DOI: 10.1088/1361-648X/ab15d0

Spin States Protected from Intrinsic Electron–Phonon Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe2

M. Ersfeld, F. Volmer, P. M. M. C. de Melo, R. de Winter, M. Heithoff, Z. Zanolli, C. Stampfer, M. J. Verstraete, and B. Beschoten

Nano Lett. 19, 6, 4083-4090 (2019) DOI: 10.1021/acs.nanolett.9b01485

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

L. Isaeva, G. Barbalinardo, D. Donadio, and S. Baroni

Nature Communications 10, 3853 (2019) DOI:10.1038/s41467-019-11572-4

Valley-engineering mobilities in 2D materials

T. Sohier, M. Gibertini, D. Campi, G. Pizzi, and N. Marzari

Nano Lett. 19, 3723−3729 (2019) DOI: 10.1021/acs.nanolett.9b00865

Equipartition of Energy Defines the Size− Thickness Relationship in Liquid-Exfoliated Nanosheets

C. Backes, D. Campi, B. M. Szydłowska, K. Synnatschke, E. Ojala, F. Rashvand, A. Harvey, A. Griffin, Z. Sofer, N. Marzari, J. N. Coleman, and D. D. O’Regan

ACS Nano 13, 6, 7050–7061 (2019) DOI: 10.1021/acsnano.9b02234

Prediction of Time-to-Solution in Material Science Simulations Using Deep Learning

F. Pittino, P. Bonfà, A. Bartolini, F. Affinito, L. Benini, and C. Cavazzoni

PASC19 proceedings, article n.10 (2019) DOI: 10.1145/3324989.3325720

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

N. G. Hoermann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, and N. Marzari

npj Computational Materials 5, 100 (2019) DOI:10.1038/s41524-019-0238-4

Software for quantum simulations of tomorrow

P. Giannozzi

Il Nuovo Saggiatore 35, 5-6, 34-38 (2019) NuovoSaggiatore

Transferable Machine-Learning Model of the Electron Density

A. Grisafi, A. Fabrizio, B. Meyer, D. M. Wilkins, C. Corminboeuf, and M. Ceriotti

ACS Cent. Sci., 5 (1), 57–64 (2019) DOI: 10.1021/acscentsci.8b00551

DFT study of graphene doping due to metal contacts

P. Khakbaz , F. Driussi , A. Gambi , P. Giannozzi , S. Venica, D. Esseni, A. Gahoi, S. Kataria, and M.C. Lemme

International Conference on Simulation of Semiconductor Processes and Devices - SISPAD (2019) DOI: 10.1109/SISPAD.2019.8870456

Improved understanding of metal–graphene contacts

F. Driussi, S. Venica, A. Gahoi, A. Gambi, P. Giannozzi, S. Kataria, M.C. Lemme, P. Palestri, and D. Esseni

Microelectronic Engineering 216, 111035 (2019) DOI: 10.1016/j.mee.2019.111035

CP2K: An Electronic Structure and Molecular Dynamics Software Package I. Quickstep: Efficient and Accurate Electronic Structure Calculations

T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, and J. Hutter

Materials Informatics: Overview

N. Marzari

Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2019), 1–7 DOI: 10.1007/978-3-319-42913-7_92-1

Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud

G. Pizzi

Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–24 DOI: 10.1007/978-3-319-42913-7_64-1

Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath

G. Pizzi, A. Togo, and B. Kozinsky

MRS Bulletin 43, 696 (2018) DOI: 10.1557/mrs.2018.203

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

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

Designing Materials with High-Performance Computing

G. Chiarotti, LinkedIn Pulse 2016

Yambo: a general purpose tool for theoretical spectroscopy

D. Varsano, LinkedIn 2017

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

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

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

Insights from Optimized Codes on Cineca’s Marconi

interview by C. Cavazzoni and A. Ferretti 

HPC Wire 15/02/2019

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

Hybrid quantum anomalous Hall effect at graphene-oxide interfaces

Z. Zanolli, C. Niu, G. Bihlmayer, Y. Mokrousov, P. Mavropoulos, M. J. Verstraete, and S. Blügel
Phys. Rev. B 98, 155404 (2018) DOI: 10.1103/PhysRevB.00.005400, 5/10/2018

Open Science Platform for Materials Science: AiiDA and the Materials Cloud

invited talk by G. Pizzi

Open Science Days 2019 (2019)

Designing a bioremediator: mechanistic models guide cellular and molecular specialization

M. Zaccaria, W. Dawson, V. Cristiglio, M. Reverberi, L. E. Ratcliff, T. Nakajima, L. Genovese, and B. Momeni

Science Direct, Volume 62, 98-105 (2020) DOI: 10.1016/j.copbio.2019.09.006

Koopmans compliance: a functional theory for spectral properties

A. Ferretti, N. Colonna, N. Nguyen, and N. Marzari

APS March Meeting 2019, abstract id.S18.009

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

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

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

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

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

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

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

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

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 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

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

Effects of G-Quadruplex Topology on Electronic Transfer Integrals

W. Sun, D. Varsano, R. Di Felice

Nanomaterials, 2016, 6, 184 DOI: 10.3390/nano6100184

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

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

Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS

C. E. P. Villegas, A. R. Rocha, A. Marini

Physical Review B, 2016, 94, 134306. DOI: 10.1103/PhysRevB.94.134306

First-principles approach to excitons in time-resolved and angle-resolved photoemission spectra

E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci

Physical Review B, 2016, 94, 245303. DOI: 10.1103/PhysRevB.94.245303

Photo-Induced Bandgap Renormalization Governs the Ultrafast Response of Single-Layer MoS2

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

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

Growth of Twin-Free and Low-Doped Topological Insulators on BaF2(111)

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Crystal Growth & Design, 2017, 17, 4655 DOI: 10.1021/acs.cgd.7b00525

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

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Journal of Chemical Theory and Computation, 2017, 13 (9), pp 4079–4088. DOI: 10.1021/acs.jctc.7b00291

Voltage-Induced Coercivity Reduction in Nanoporous Alloy Films: A Boost toward Energy-Efficient Magnetic Actuation

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Advanced Functional Materials, 2017, 27, 1701904 DOI: 10.1002/adfm.201701904

How To Identify Plasmons from the Optical Response of Nanostructures

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ACS Nano, 2017, 11 (7), pp 7321–7335. DOI: 10.1021/acsnano.7b03421

Accurate thermal conductivities from optimally short molecular dynamics simulations

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Scientific Reports, 2017, 7, 15835, DOI:10.1038/s41598-017-15843-2

Lamb shift of the Dirac cone of graphene

P. M. M. C. de Melo, A. Marini

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A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems

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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

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

Carbon nanotubes as excitonic insulators

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Nature Communications, 2017, 8 1461. DOI:10.1038/s41467-017-01660-8

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

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Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters

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Nano Letters, 2017, 17 (12), pp 7350–7357. DOI: 10.1021/acs.nanolett.7b03066

FePc adsorption on the moire superstructure of graphene intercalated with a Co layer

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Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta

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Many-body correlations and coupling in benzene-dithiol junctions

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Phys. Rev.B, 2017, 95, 115137. DOI: 10.1103/PhysRevB.95.115137

Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study

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Physica status solidi C , 2017,14, 1700193. DOI: 10.1002/pssc.201700193

A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD

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Journal of Cheminformatics, 2017, 9. DOI:10.1186/s13321-017-0242-y

Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation

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Role of Quantum-confinement in Anatase nanosheets

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Probing optical excitations in chevron-like armchair graphene nanoribbons.

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Nanoscale, 2017, 9, 18326. DOI: 10.1039/C7NR06175G

Theoretical S1 ← S0 absorption energies of the anionic forms of oxyluciferin by Variational Monte Carlo and Many Body Green’s Function Theory

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Chem. Theory Comput., 2017, 13, 4357. DOI:10.1021/acs.jctc.7b00505

Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

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Journal of Physical Chemistry B, 2018, 122, 485. DOI: 10.1021/acs.jpcb.7b03475

First Principle Studies of B and P Doped Si Nanocrystals

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Physica Status Solidi A, 2017, 215, 3. DOI: 10.1002/pssa.201700414

Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals.

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Doped and codoped silicon nanocrystals: The role of surfaces and interfaces

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Progress in Surface Science, 2017, 92, 4, pp 375-408 DOI: 10.1016/j.progsurf.2017.07.003

Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2

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Nano Letters, 2017, 17 (8), pp 4549–4555. DOI: 10.1021/acs.nanolett.7b00175

Performance Analysis and Optimization of the FFTXlib on the Intel Knights Landing Architecture

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Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library

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Journal of Chemical Theory and Computation, 2017, 13 (10), pp 4684–4698. DOI: 10.1021/acs.jctc.7b00348

Thermal and transport properties of pristine single-layer hexagonal boron nitride: A first principle investigation

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Physical Review Materials, 2017, 1, 044006 DOI: 10.1103/PhysRevMaterials.1.044006

Quantum Crystallography: Current Developments and Future Perspectives

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Chemistry – A European Journal, 2018, 24, pp 10881-10905 DOI: 10.1002/chem.201705952

Mechanisms behind the enhancement of thermal properties of graphene nanofluids

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Nanoscale, 2018, 10, 15402-15409. DOI: 10.1039/c8nr02762

Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator.

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Physical Review Letters, 2018, 120, 117701 DOI: 10.1103/PhysRevLett.120.117701

First principles analysis of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density

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2D MATERIALS, 2018, 5, 025024. DOI: 10.1088/2053-1583/aab568

Koopmans-compliant functionals for extended system: band gaps of semiconductors and insulators

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Physical Review X, 2018, 8, 2, 021051. DOI: 10.1103/PhysRevX.8.021051

Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes

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Physical Review A, 2018, 97, 061401(R). DOI: 10.1103/PhysRevA.97.061401

Ferromagnetic and Antiferromagnetic Coupling of Spin Molecular Interfaces with High Thermal Stability

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Nano Letters, 2018, 18, pp 2268-2273. DOI: 10.1021/acs.nanolett.7b04836

Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green’s functions

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Physical Review B, 2018, 98, 041405(R). DOI: 10.1103/PhysRevB.98.041405

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

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Computer Physics Communications, 2018, 222, pp 267-285. DOI: 10.1016/j.cpc.2017.09.007

An ab-initio approach to describe coherent and non-coherent exciton dynamics

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European Physical Journal B, 2018, 91, 172. DOI: 10.1140/epjb/e2018-90126-5

First-principle investigations of carrier multiplication in Si nanocrystals: A short review

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AIP Conference Proceedings, 2018,1990, 020002. DOI: 10.1063/1.5047756

The PSML format and library for norm-conserving pseudopotential data curation and interoperability

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Computer Physics Communications, 2018, 227, pp 51-71. DOI: 10.1016/j.cpc.2018.02.011

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

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

Precision and efficiency in solid-state pseudopotential calculations

G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N.  Marzari

npj Computational Materials 4, 71 (2018) DOI: https://doi.org10.1038/s41524-018-0127-2

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 dynamics from time-dependent density functional perturbation theory

T. Gorni, I. Timrov, and S. Baroni

Eur. Phys. J. B 91, 249 (2018) DOI: 10.1140/epjb/e2018-90247-9

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

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