Opendata, web and dolomites


Materials design at the eXascale

Total Cost €


EC-Contrib. €






 MaX project word cloud

Explore the words cloud of the MaX project. It provides you a very rough idea of what is the project "MaX" about.

technological    computing    services    actions    hardware    model    exascale    software    market    sharing    tackle    energy    data    scientists    sustainability    transition    worldwide    codes    community    competitiveness    supporting    human    vision    innovators    environment    ecosystem    complexity    core    power    form    effort    implementing    discovery    massive    synergies    endow    predictive    provenance    societal    training    structured    communications    infrastructure    benefit    empowers    propelling    leader    science    vendors    domain    turnkey    innovation    health    track    accuracy    performance    instruments    launched    simulations    computational    big    safety    industrial    efforts    transportation    communities    accelerates    centres    paradigm    materials    solutions    liquid    architectures    powerful    integrates    record    expertise    academic    flows    coe    integrating    industry    manufacturing    create    shift    reliability    scientific    care    preservation   

Project "MaX" data sheet

The following table provides information about the project.


Organization address
city: ROMA
postcode: 185

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Italy [IT]
 Project website
 Total cost 4˙068˙863 €
 EC max contribution 4˙068˙863 € (100%)
 Programme 1. H2020-EU. (Development, deployment and operation of ICT-based e-infrastructures)
 Code Call H2020-EINFRA-2015-1
 Funding Scheme RIA
 Starting year 2015
 Duration (year-month-day) from 2015-09-01   to  2018-08-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
9    CLOUDWEAVERS LTD UK (LONDON) participant 149˙750.00
12    E4 COMPUTER ENGINEERING SPA IT (SCANDIANO) participant 70˙000.00


 Project objective

Materials are crucial to scientific and technological advances and industrial competitiveness, and to tackle key societal challenges - from energy and environment to health care, information and communications, manufacturing, safety and transportation.

The current accuracy and predictive power of materials' simulations allow a paradigm shift for computational design and discovery, in which massive computing efforts can be launched to identify novel materials with improved properties and performance; behaviour of ever-increasing complexity can be addressed; sharing of data and work-flows accelerates synergies and empowers the science of big-data; and services can be provided in the form of data, codes, expertise, turnkey solutions, and a liquid market of computational resources.

Europe has the human resources, track record and infrastructure to be worldwide leader in this field, and we want to create a CoE in materials' modelling, simulations, and design to endow our researchers and innovators with powerful new instruments to address the key scientific, industrial and societal challenges that require novel materials.

This CoE will be a user-focused, thematic effort supporting the needs and the vision of all our core communities: domain scientists, software scientists and vendors, end-users in industry and in academic research, and high-performance computing centres.

The proposal is structured along two core actions: (1) Community codes, their capabilities and reliability; provenance, preservation and sharing of data and work-flows; the ecosystem that integrates capabilities; and hardware support and transition to exascale architectures. (2) Integrating, training, and providing services to our core communities, while developing and implementing a model for sustainability, with the core benefit of propelling materials simulations in the practice of scientific research and industrial innovation.


List of deliverables.
Report on the industrial outreach activities and CoE services, months 16-30 Documents, reports 2019-07-30 14:05:45
Second release (R2) of MaX codes Other 2019-07-30 14:06:10
Repository advertisement and dissemination of results Documents, reports 2019-07-30 14:05:28
Release of a web open repository of data, workflows and turn-key solutions Websites, patent fillings, videos etc. 2019-07-30 14:05:05
Release of a computational protocol for tribochemistry Documents, reports 2019-07-30 14:06:06
Second report on CoE infrastructure and service Documents, reports 2019-07-30 14:06:04
Material science at exascale: software implementationaterial science at exascale: imp Other 2019-07-30 14:06:10
Business plan assessment and revision Documents, reports 2019-07-30 14:06:09
Second report on IAB operation Documents, reports 2019-07-30 14:05:49
Release of a computational protocol to simulate optical colour properties Documents, reports 2019-07-30 14:05:06
Third and final release (R3) of MaX codes Other 2019-07-30 14:06:05
Second report on dissemination and final MaX workshop Documents, reports 2019-07-30 14:06:08
Release of the PALENQUE code Other 2019-07-30 14:06:04
Second report on training courses/workshops Documents, reports 2019-07-30 14:05:07
Release of a computational protocol for molten salts properties Documents, reports 2019-07-30 14:05:06
Project website and graphical identity material Websites, patent fillings, videos etc. 2019-07-25 14:14:35
Socket-interfaced demonstration of code PALENQUE Demonstrators, pilots, prototypes 2019-07-25 14:14:36
Draft business plan: preliminary exploitation strategy and market report Documents, reports 2019-07-25 14:14:36
Setup of the CoE services, including a dedicated space in the CoE portal Documents, reports 2019-07-25 14:14:35
First release (R1) of MaX codes Other 2019-07-25 14:14:36
Report on the industrial outreach activities and CoE services, months 1-15 Documents, reports 2019-07-25 14:14:35
Release of a documented protocol for data sharing Documents, reports 2019-07-25 14:14:35
Updated data management plan Documents, reports 2019-07-25 14:14:35
Setup of a second CoE website dedicated to industrial users Websites, patent fillings, videos etc. 2019-07-25 14:14:35
Data management plan Open Research Data Pilot 2019-07-25 14:14:35
Identification of problems and strategies in material science towards exascale Documents, reports 2019-07-25 14:14:35
First report on training courses/workshops Documents, reports 2019-07-25 14:14:35
Release of a turn-key solution to automatically transform crystallographic database structures Documents, reports 2019-07-25 14:14:35
Webpage with education resources from MaX Documents, reports 2019-07-25 14:14:35
First report on dissemination Documents, reports 2019-07-25 14:14:36
Definition of a software-development plan Documents, reports 2019-07-25 14:14:35
First Report on specific community needs and challenges Documents, reports 2019-07-25 14:14:36
Development of the AiiDA plugins for the flagship codes Other 2019-07-25 14:14:35
Development of the Education and Training Programme and publication on the webpage Documents, reports 2019-07-25 14:14:35
Implementation of new paradigms and common strategies: Proof of concept Demonstrators, pilots, prototypes 2019-07-25 14:14:35
First report on IAB operation and KPI Documents, reports 2019-07-25 14:14:36
First report on setup of CoE governing bodies, infrastructure, KPI defs, IPR implementation Documents, reports 2019-07-25 14:14:36
Final Report on specific community needs and challenges Documents, reports 2019-08-01 13:13:59

Take a look to the deliverables list in detail:  detailed list of MaX deliverables.


year authors and title journal last update
List of publications.
2017 Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
published pages: 4079-4088, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00291
Journal of Chemical Theory and Computation 13/9 2019-07-25
2018 Alessandro Genoni, Lukas Bučinský, Nicolas Claiser, Julia Contreras-García, Birger Dittrich, Paulina M. Dominiak, Enrique Espinosa, Carlo Gatti, Paolo Giannozzi, Jean-Michel Gillet, Dylan Jayatilaka, Piero Macchi, Anders Ø. Madsen, Lou Massa, Chérif F. Matta, Kenneth M. Merz, Philip N. H. Nakashima, Holger Ott, Ulf Ryde, Karlheinz Schwarz, Marek Sierka, Simon Grabowsky
Quantum Crystallography: Current Developments and Future Perspectives
published pages: 10881-10905, ISSN: 0947-6539, DOI: 10.1002/chem.201705952
Chemistry - A European Journal 24/43 2019-07-25
2017 Daniele Varsano, Sandro Sorella, Davide Sangalli, Matteo Barborini, Stefano Corni, Elisa Molinari, Massimo Rontani
Carbon nanotubes as excitonic insulators
published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-017-01660-8
Nature Communications 8/1 2019-07-25
2018 Giulia Avvisati, Claudia Cardoso, Daniele Varsano, Andrea Ferretti, Pierluigi Gargiani, Maria Grazia Betti
Ferromagnetic and Antiferromagnetic Coupling of Spin Molecular Interfaces with High Thermal Stability
published pages: 2268-2273, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b04836
Nano Letters 18/4 2019-07-25
2018 Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano Eligio Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
published pages: 246-252, ISSN: 1748-3387, DOI: 10.1038/s41565-017-0035-5
Nature Nanotechnology 13/3 2019-07-25
2016 Villegas, C.E.P., Rocha, A.R., Marini, A.
Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS
published pages: 134306, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.94.134306
Physical Review B - Condensed Matter and Materials Physics 94 2019-07-25
2016 A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani, M.G. Betti
Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110)
published pages: 7323-7331, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.5b11884
Journal of Physical Chemistry C 120 2019-07-25
2018 Stefano Pittalis, Daniele Varsano, Alain Delgado, Carlo Andrea Rozzi
Bonds, lone pairs, and shells probed by means of on-top dynamical correlations
published pages: , ISSN: 1434-6028, DOI: 10.1140/epjb/e2018-90143-4
The European Physical Journal B 91/8 2019-07-25
2017 Daniele Varsano, Giacomo Giorgi, Koichi Yamashita, Maurizia Palummo
Role of Quantum-Confinement in Anatase Nanosheets
published pages: 3867-3873, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.7b01717
The Journal of Physical Chemistry Letters 8/16 2019-07-25
2018 Kenan Song, David Soriano, Aron W. Cummings, Roberto Robles, Pablo Ordejón, Stephan Roche
Spin Proximity Effects in Graphene/Topological Insulator Heterostructures
published pages: 2033-2039, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b05482
Nano Letters 18/3 2019-07-25
2016 Ying, Z.-J., Brosco, V., Lopez, G.M., Varsano, D., Gori-Giorgi, P., Lorenzana, J.
Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds (Article)
published pages: 75154, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.94.075154
Physical Review B - Condensed Matter and Materials Physics 94 2019-07-25
2016 Villegas, C.E.P., Rocha, A.R., Marini, A.
Anomalous Temperature Dependence of the Band Gap in Black Phosphorus
published pages: 5095-5101, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.6b02035
Nano Letters 16 2019-07-25
2018 Emil Viñas Boström, Anders Mikkelsen, Claudio Verdozzi, Enrico Perfetto, Gianluca Stefanucci
Charge Separation in Donor–C 60 Complexes with Real-Time Green Functions: The Importance of Nonlocal Correlations
published pages: 785-792, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b03995
Nano Letters 18/2 2019-07-25
2018 Andrea Urru, Andrea Dal Corso
Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation
published pages: 17-26, ISSN: 0039-6028, DOI: 10.1016/j.susc.2018.01.006
Surface Science 671 2019-07-25
2018 Perfetto, E.; Sangalli, D.; Marini, A.; Stefanucci, G.
Ultrafast Charge Migration in XUV Photoexcited Phenylalanine: a First-Principles Study Based on Real-Time Nonequilibrium Green\'s Functions
published pages: , ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b00025
Journal of Physical Chemistry Letters 2 2019-07-25
2018 Yu, Victor Wen-zhe; Corsetti, Fabiano; García, Alberto; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Lange, Björn; Lin, Lin; Lu, Jianfeng; Mi, Wenhui; Seifitokaldani, Ali; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Yang, Haizhao; Blum, Volker
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
published pages: , ISSN: 0010-4655, DOI: 10.1016/j.cpc.2017.09.007
Computer Physics Communications 11 2019-07-25
2017 Varsano, D., Caprasecca, S. , Coccia, E.
Theoretical description of protein field effects on electronic excitations of biological chromophores
published pages: 13002, ISSN: 0953-8984, DOI: 10.1088/0953-8984/29/1/013002
Journal of Physics Condensed Matter 29 2019-07-25
2017 Giulia Avvisati, Simone Lisi, Pierluigi Gargiani, Ada Della Pia, Oreste De Luca, Daniela Pacilé, Claudia Cardoso, Daniele Varsano, Deborah Prezzi, Andrea Ferretti, Maria Grazia Betti
FePc Adsorption on the Moiré Superstructure of Graphene Intercalated with a Cobalt Layer
published pages: 1639-1647, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.6b09875
The Journal of Physical Chemistry C 121/3 2019-07-25
2018 Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti, Nicola Marzari
Koopmans-Compliant Spectral Functionals for Extended Systems
published pages: , ISSN: 2160-3308, DOI: 10.1103/PhysRevX.8.021051
Physical Review X 8/2 2019-07-25
2018 Małgorzata Wierzbowska, Juan José Meléndez, Daniele Varsano
Breathing bands due to molecular order in CH 3 NH 3 PbI 3
published pages: 361-371, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2017.10.039
Computational Materials Science 142 2019-07-25
2016 Nguyen, N.L., Borghi, G., Ferretti, A., Marzari, N.  
First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals
published pages: 3948-3958, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00145
Journal of Chemical Theory and Computation 12 2019-07-25
2017 Michael C. Chong, Nasima Afshar-Imani, Fabrice Scheurer, Claudia Cardoso, Andrea Ferretti, Deborah Prezzi, Guillaume Schull
Bright Electroluminescence from Single Graphene Nanoribbon Junctions
published pages: 175-181, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b03797
Nano Letters 18/1 2019-07-25
2017 Alberto Quintana, Jin Zhang, Eloy Isarain-Chávez, Enric Menéndez, Ramón Cuadrado, Roberto Robles, Maria Dolors Baró, Miguel Guerrero, Salvador Pané, Bradley J. Nelson, Carlos Maria Müller, Pablo Ordejón, Josep Nogués, Eva Pellicer, Jordi Sort
Voltage-Induced Coercivity Reduction in Nanoporous Alloy Films: A Boost toward Energy-Efficient Magnetic Actuation
published pages: 1701904, ISSN: 1616-301X, DOI: 10.1002/adfm.201701904
Advanced Functional Materials 27/32 2019-07-25
2017 Joshua Romero, Everett Phillips, Gregory Ruetsch, Massimiliano Fatica, Filippo Spiga, Paolo Giannozzi
A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems
published pages: 67-87, ISSN: , DOI: 10.1007/978-3-319-72971-8_4
2018 Hsiao-Yi Chen, Maurizia Palummo, Davide Sangalli, Marco Bernardi
Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides
published pages: , ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.8b01114
Nano Letters 2019-07-25
2017 Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis, Giovanni Pizzi
A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD
published pages: , ISSN: 1758-2946, DOI: 10.1186/s13321-017-0242-y
Journal of Cheminformatics 9/1 2019-07-25
2016 M. Rosa, M. Micciarelli, A. Laio, S. Baroni
Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost
published pages: 4385-4389, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00470
Journal of Chemical Theory and Computation 12 2019-07-25
2017 Alejandro Molina-Sánchez, Davide Sangalli, Ludger Wirtz, Andrea Marini
Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe 2
published pages: 4549-4555, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b00175
Nano Letters 17/8 2019-07-25
2017 Mauro Palumbo, Andrea Dal Corso
Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi-harmonic approximation
published pages: , ISSN: 0370-1972, DOI: 10.1002/pssb.201700101
physica status solidi (b) 254/9 2019-07-25
2015 Perfetto, E., Sangalli, D., Marini, A., Stefanucci, G.
Nonequilibrium Bethe-Salpeter equation for transient photoabsorption spectroscopy
published pages: 205304, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.92.205304
Physical Review B - Condensed Matter and Materials Physics 92 2019-07-25
2016 Molina-Sánchez, A., Palummo, M., Marini, A., Wirtz, L.
Temperature-dependent excitonic effects in the optical properties of single-layer MoS2
published pages: 155435, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.93.155435
Physical Review B - Condensed Matter and Materials Physics 93 2019-07-25
2016 Wenming Sun, Daniele Varsano, Rosa Di Felice
Effects of G-Quadruplex Topology on Electronic Transfer Integrals
published pages: 184, ISSN: 2079-4991, DOI: 10.3390/nano6100184
Nanomaterials 6/10 2019-07-25
2016 De Melo, P.M.M.C., Marini, A.
Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz
published pages: 155102, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.93.155102
Physical Review B - Condensed Matter and Materials Physics 93 2019-07-25
2017 Sergio Illera, Miguel Pruneda, Luciano Colombo, Pablo Ordejón
Thermal and transport properties of pristine single-layer hexagonal boron nitride: A first principles investigation
published pages: , ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.1.044006
Physical Review Materials 1/4 2019-07-25
2017 Stephan Mohr, William Dawson, Michael Wagner, Damien Caliste, Takahito Nakajima, Luigi Genovese
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
published pages: 4684-4698, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00348
Journal of Chemical Theory and Computation 13/10 2019-07-25
2016 Adam Gali, Tamás Demján, Márton Vörös, Gergő Thiering, Elena Cannuccia, Andrea Marini
Electron–vibration coupling induced renormalization in the photoemission spectrum of diamondoids
published pages: 11327, ISSN: 2041-1723, DOI: 10.1038/ncomms11327
Nature Communications 7 2019-07-25
2017 Runmin Zhang, Luca Bursi, Joel D. Cox, Yao Cui, Caroline M. Krauter, Alessandro Alabastri, Alejandro Manjavacas, Arrigo Calzolari, Stefano Corni, Elisa Molinari, Emily A. Carter, F. Javier García de Abajo, Hui Zhang, Peter Nordlander
How To Identify Plasmons from the Optical Response of Nanostructures
published pages: 7321-7335, ISSN: 1936-0851, DOI: 10.1021/acsnano.7b03421
ACS Nano 11/7 2019-07-25
2016 E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
First-principles approach to excitons in time-resolved and angle-resolved photoemission spectra
published pages: 245303, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.94.245303
PHYSICAL REVIEW B 94 2019-07-25
2017 Frédéric Bonell, Marc G. Cuxart, Kenan Song, Roberto Robles, Pablo Ordejón, Stephan Roche, Aitor Mugarza, Sergio O. Valenzuela
Growth of Twin-Free and Low-Doped Topological Insulators on BaF 2 (111)
published pages: 4655-4660, ISSN: 1528-7483, DOI: 10.1021/acs.cgd.7b00525
Crystal Growth & Design 17/9 2019-07-25
2017 Richard Denk, Alberto Lodi-Rizzini, Shudong Wang, Michael Hohage, Peter Zeppenfeld, Jinming Cai, Roman Fasel, Pascal Ruffieux, Reinhard Franz Josef Berger, Zongping Chen, Akimitsu Narita, Xinliang Feng, Klaus Müllen, Roberto Biagi, Valentina De Renzi, Deborah Prezzi, Alice Ruini, Andrea Ferretti
Probing optical excitations in chevron-like armchair graphene nanoribbons
published pages: 18326-18333, ISSN: 2040-3364, DOI: 10.1039/C7NR06175G
Nanoscale 9/46 2019-07-25
2017 Veronika Obersteiner, Georg Huhs, Nick Papior, Egbert Zojer
Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters
published pages: 7350-7357, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.7b03066
Nano Letters 17/12 2019-07-25
2017 Loris Ercole, Aris Marcolongo, Stefano Baroni
Accurate thermal conductivities from optimally short molecular dynamics simulations
published pages: , ISSN: 2045-2322, DOI: 10.1038/s41598-017-15843-2
Scientific Reports 7/1 2019-07-25
2016 Attaccalite, C.; D. Sangalli; Gruning, M.
Dielectrics in a time-dependent electric field: a real-time approach based on density-polarization functional theory
published pages: 75154, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.94.035149
Physical Review B - Condensed Matter and Materials Physics 94 2019-07-25
2018 Stephan Mohr, Marc Eixarch, Maximilian Amsler, Mervi J. Mantsinen, Luigi Genovese
Linear scaling DFT calculations for large tungsten systems using an optimized local basis
published pages: , ISSN: 2352-1791, DOI: 10.1016/j.nme.2018.01.002
Nuclear Materials and Energy 2019-07-25
2016 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
Photo-induced bandgap renormalization governs the ultrafast response of single-layer MoS2
published pages: 1182-1188, ISSN: 1936-0851, DOI: 10.1021/acsnano.5b06488
ACS Nano 10 2019-07-25
2017 T. Rangel, A. Ferretti, V. Olevano, G.-M. Rignanese
Many-body correlations and coupling in benzene-dithiol junctions
published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.95.115137
Physical Review B 95/11 2019-07-25
2017 Papior, N., Lorente, N., Frederiksen, T., García, A., Brandbyge, M.
Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA
published pages: 8-24, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2016.09.022
Computer Physics Communications 212 2019-07-25
2018 Alberto García, Matthieu J. Verstraete, Yann Pouillon, Javier Junquera
The psml format and library for norm-conserving pseudopotential data curation and interoperability
published pages: 51-71, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2018.02.011
Computer Physics Communications 227 2019-07-25
2018 Ivan Marri, Elena Degoli, Stefano Ossicini
First Principle Studies of B and P Doped Si Nanocrystals
published pages: 1700414, ISSN: 1862-6300, DOI: 10.1002/pssa.201700414
physica status solidi (a) 215/3 2019-07-25
2017 Ivan Marri, Elena Degoli, Stefano Ossicini
Doped and codoped silicon nanocrystals: The role of surfaces and interfaces
published pages: 375-408, ISSN: 0079-6816, DOI: 10.1016/j.progsurf.2017.07.003
Progress in Surface Science 92/4 2019-07-25
2017 P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares
Graphene-based synthetic antiferromagnets and ferrimagnets
published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-017-00825-9
Nature Communications 8/1 2019-07-25
2018 M. R. Rodríguez-Laguna, A. Castro-Alvarez, M. Sledzinska, J. Maire, F. Costanzo, B. Ensing, M. Pruneda, P. Ordejón, C. M. Sotomayor Torres, P. Gómez-Romero, E. Chávez-Ángel
Mechanisms behind the enhancement of thermal properties of graphene nanofluids
published pages: 15402-15409, ISSN: 2040-3364, DOI: 10.1039/C8NR02762E
Nanoscale 10/32 2019-07-25
2016 Timrov, I., Micciarelli, M., Rosa, M., Calzolari, A., Baroni, S.
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
published pages: 4423-4429, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b00417
Journal of Chemical Theory and Computation 12 2019-07-25
2016 D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini
Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon
published pages: 195205, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.93.195205
Physical Review B - Condensed Matter and Materials Physics 94 2019-07-25
2018 Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet, Nicola Marzari
Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator
published pages: , ISSN: 0031-9007, DOI: 10.1103/PhysRevLett.120.117701
Physical Review Letters 120/11 2019-07-25
2017 Emanuele Coccia, Daniele Varsano, Leonardo Guidoni
Theoretical S 1 ← S 0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green’s Function Theory
published pages: 4357-4367, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00505
Journal of Chemical Theory and Computation 13/9 2019-07-25
2017 Davide Sangalli, J. A. Berger, Claudio Attaccalite, Myrta Grüning, Pina Romaniello
Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies
published pages: , ISSN: 0370-1972, DOI: 10.1103/PhysRevB.95.155203
Physical Review B 95/15 2019-07-25
2016 Pedro Miguel M. C. de Melo, Andrea Marini
Lamb shift of the Dirac cone of graphene
published pages: 43001, ISSN: 0295-5075, DOI: 10.1209/0295-5075/116/43001
EPL (Europhysics Letters) 116/4 2019-07-25
2017 Giuseppe Sansone, Andrea Ferretti, Lorenzo Maschio
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals
published pages: 114101, ISSN: 0021-9606, DOI: 10.1063/1.4986398
The Journal of Chemical Physics 147/11 2019-07-25
2017 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, A Ferretti, A Floris, G Fratesi, G Fugallo, R Gebauer, U Gerstmann, F Giustino, T Gorni, J Jia, M Kawamura, H-Y Ko, A Kokalj, E Küçükbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, N L Nguyen,
Advanced capabilities for materials modelling with Quantum ESPRESSO
published pages: 465901, ISSN: 0953-8984, DOI: 10.1088/1361-648X/aa8f79
Journal of Physics: Condensed Matter 29/46 2019-07-25
2018 Davide Sangalli, Enrico Perfetto, Gianluca Stefanucci, Andrea Marini
An ab-initio approach to describe coherent and non-coherent exciton dynamics
published pages: , ISSN: 1434-6028, DOI: 10.1140/epjb/e2018-90126-5
The European Physical Journal B 91/8 2019-07-25
2018 F. Covito, E. Perfetto, A. Rubio, G. Stefanucci
Real-time dynamics of Auger wave packets and decays in ultrafast charge migration processes
published pages: , ISSN: 2469-9926, DOI: 10.1103/PhysRevA.97.061401
Physical Review A 97/6 2019-07-25
2018 Bogdan Guster, Enric Canadell, Miguel Pruneda, Pablo Ordejón
First principles analysis of the CDW instability of single-layer 1 T -TiSe 2 and its evolution with charge carrier density
published pages: 25024, ISSN: 2053-1583, DOI: 10.1088/2053-1583/aab568
2D Materials 5/2 2019-07-25
2017 Ivan Marri Marco Govoni Stefano Ossicini
Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation
published pages: , ISSN: 1862-6351, DOI: 10.1002/pssc.201700198
Physica Status solidi C 2019-07-25
2018 Ivan Marri, Stefano Ossicini
First-principle investigations of carrier multiplication in Si nanocrystals: A short review
published pages: 20002, ISSN: , DOI: 10.1063/1.5047756
AIP Conference Proceedings volume 1989 2019-07-25
2018 M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi
Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green\'s functions
published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.98.041405
Physical Review B 98/4 2019-07-25
2017 Gustavo T. Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo Ordejón, Ralph H. Scheicher, Alexandre Reily Rocha
Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach
published pages: 485-492, ISSN: 1520-6106, DOI: 10.1021/acs.jpcb.7b03475
The Journal of Physical Chemistry B 122/2 2019-07-25
2018 Salvio Suárez-García, Nayarassery N. Adarsh, Gábor Molnár, Azzedine Bousseksou, Yann Garcia, Marinela M. Dîrtu, Javier Saiz-Poseu, Roberto Robles, Pablo Ordejón, Daniel Ruiz-Molina
Spin-Crossover in an Exfoliated 2D Coordination Polymer and Its Implementation in Thermochromic Films
published pages: 2662-2668, ISSN: 2574-0970, DOI: 10.1021/acsanm.8b00341
ACS Applied Nano Materials 1/6 2019-07-25
2018 Mauro Brotons-Gisbert, Alfredo Segura, Roberto Robles, Enric Canadell, Pablo Ordejón, Juan F. Sánchez-Royo
Optical and electronic properties of 2 H − Mo S 2 under pressure: Revealing the spin-polarized nature of bulk electronic bands
published pages: , ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.2.054602
Physical Review Materials 2/5 2019-07-25

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