Materials design at the eXascale

Resultado final

Release of a computational protocol to simulate optical colour properties

Release of a multiscale protocol to simulate the colour optical properties of complex anthocyanins in solution.

Release of a turn-key solution to automatically transform crystallographic database structures

Release of a turn-key solution to automatically transform crystallographic database structures into a first-principles relaxation and MD simulation, with automatic storage and analysis of the data, for the optimal design of Li-ion conductors.

Release of a computational protocol for tribochemistry

Release of a computational protocol to simulate tribochemical properties based on first-principles approaches.

First report on IAB operation and KPI

First report on the operation of the International Advisory Board and the Industrial Advisory Group, and on Key Performance Indicators.

Second report on IAB operation

Second report on the operation of the International Advisory Board and the Industrial Advisory Group.

Release of a computational protocol for molten salts properties

Release of a computational protocol to simulate the thermal properties of molten salts containing dispersed nanoparticles.

First report on setup of CoE governing bodies, infrastructure, KPI defs, IPR implementation

First report on the composition of CoE governing bodies, the infrastructure and service provisioning, the definition of Key Performance Indicators, and the implementation policy concerning Intellectual Property.

First report on training courses/workshops

Report (months 1-18) on the education and training activities, including data on users participation and involvement.

Second report on CoE infrastructure and service

Second report on the operation of MaX infrastructure and service provisioning, and on Key Performance Indicators.

Repository advertisement and dissemination of results

Advertisement of the open web repository released under D3.5 and dissemination of its stored data and results in conferences, tutorials, workshops.

Definition of a software-development plan

Definition of a software-development plan, addressing the organisation of the new features foreseen in the MAX work-plan into three groups, to be implemented in the three major releases (R1, R2, R3).

Updated data management plan

Update on the MaX policy and guidelines about storing and safeguarding data produced by the MaX suite of codes.

Final Report on specific community needs and challenges

Final Report on the needs and challenges of the users from the materials science community, including validation of the protocols defined through the Pilot Cases.

Draft business plan: preliminary exploitation strategy and market report

Updated draft of the business plan, including preliminary exploitation strategy and market report.

Development of the Education and Training Programme and publication on the webpage

Structured plan of the MaX offer on education and training services, aimed at bridging the gap between HPC development and computational materials science.

Second report on dissemination and final MaX workshop

Report on MaX dissemination activities for months 19-36, and on the final MaX workshop and Conference.

Identification of problems and strategies in material science towards exascale

Report on common problems and strategies towards exascale in the domain of materials science simulations, as based on the MaX suite of codes.

Webpage with education resources from MaX

Development of a specific section of the CoE portal dedicated to Education and Training, allowing users access to the available offer and learning materials.

Setup of the CoE services, including a dedicated space in the CoE portal

Report on the setup of the services that the CoE will offer to its users, grouped and accessible through a CoE portal, ranging from software basic support to materials science consulting and software custom development.

Business plan assessment and revision

Updated business plan, including exploitation strategy and market report.

First report on dissemination

Report on dissemination activities for months 1 to 18, and on the first MaX workshop.

Second report on training courses/workshops

Report (months 19-36) on the education and training activities, including data on users participation and involvement.

First Report on specific community needs and challenges

First Report on the needs and challenges of the users from the materials science community, as seen from the dedicated observatory setup by WP2.

Report on the industrial outreach activities and CoE services, months 16-30

Report about the service and industrial outreach activities organized by MaX, including data on the access of users to the services and the attendance to outreach activities, for months 16-36.

Release of a documented protocol for data sharing

Define and release a standardised format and protocol for sharing data and workflows, that is documented and can be implemented also in other simulation platforms beside AiiDA.

Report on the industrial outreach activities and CoE services, months 1-15

Mid-term report about the service and industrial outreach activities organized by MaX, including data on the access of users to the services and the attendance to outreach activities.

Socket-interfaced demonstration of code PALENQUE

Socket-interfaced “universal force engine” demonstration of PALENQUE.

Implementation of new paradigms and common strategies: Proof of concept

Proof of concept implementation of new scaling paradigms and common strategies towards exascaling in the material science codes selected by MaX.

Release of the PALENQUE code

Generalised properties interface, and library interface to PALENQUE, packaged and released.

First release (R1) of MaX codes

First MaX release of the four flagship codes, including implementations/features from group R1

Material science at exascale: software implementationaterial science at exascale: imp

Extended implementation of programming models, libraries, best practises in data management and energy efficiency which are key for MaX materials science codes in order to reach the exascale.

Second release (R2) of MaX codes

Second MaX release of the four flagship codes, including implementations/features from group R2.

Development of the AiiDA plugins for the flagship codes

Development of the AiiDA plugins for the four MaX flagship codes, in order to enable the AiiDA software to handle calculations based on the MaX suite of codes.

Third and final release (R3) of MaX codes

Third and final MaX release of the four flagship codes, including implementations/features from group R3.

Release of a web open repository of data, workflows and turn-key solutions

Public release of a web repository containing data, AiiDA workflows, turn-key solutions and protocols as generated and designed by MaX activities.

Project website and graphical identity material

Setup of the main website and portal of the Max CoE. Identity and advertisment material ready (short and long descriptions of the CoE, presentation slides, etc).

Setup of a second CoE website dedicated to industrial users

Development of a secondary, customer-oriented, website, designed specifically for reaching the target end-users. The site will link to the main website whenever possible, but also host a set of more industry and marketing-oriented materials.

Data management plan

Plan for the storage, and safeguarde for future reference, of the data produced from simulations. Guidelines about the files to preserve for each of the MaX codes.

Publicaciones

Advanced capabilities for materials modelling with Quantum ESPRESSO

Autores: 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,
Publicado en: Journal of Physics: Condensed Matter, Edición 29/46, 2017, Página(s) 465901, ISSN 0953-8984
Editor: Institute of Physics Publishing
DOI: 10.1088/1361-648X/aa8f79

Graphene-based synthetic antiferromagnets and ferrimagnets

Autores: P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares
Publicado en: Nature Communications, Edición 8/1, 2017, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-017-00825-9

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

Autores: Stephan Mohr, William Dawson, Michael Wagner, Damien Caliste, Takahito Nakajima, Luigi Genovese
Publicado en: Journal of Chemical Theory and Computation, Edición 13/10, 2017, Página(s) 4684-4698, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.7b00348

Carbon nanotubes as excitonic insulators

Autores: Daniele Varsano, Sandro Sorella, Davide Sangalli, Matteo Barborini, Stefano Corni, Elisa Molinari, Massimo Rontani
Publicado en: Nature Communications, Edición 8/1, 2017, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-017-01660-8

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

Autores: Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese
Publicado en: Journal of Chemical Theory and Computation, Edición 13/9, 2017, Página(s) 4079-4088, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.7b00291

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

Autores: Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis, Giovanni Pizzi
Publicado en: Journal of Cheminformatics, Edición 9/1, 2017, ISSN 1758-2946
Editor: Chemistry Central
DOI: 10.1186/s13321-017-0242-y

How To Identify Plasmons from the Optical Response of Nanostructures

Autores: 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
Publicado en: ACS Nano, Edición 11/7, 2017, Página(s) 7321-7335, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.7b03421

Many-body correlations and coupling in benzene-dithiol junctions

Autores: T. Rangel, A. Ferretti, V. Olevano, G.-M. Rignanese
Publicado en: Physical Review B, Edición 95/11, 2017, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/PhysRevB.95.115137

Accurate thermal conductivities from optimally short molecular dynamics simulations

Autores: Loris Ercole, Aris Marcolongo, Stefano Baroni
Publicado en: Scientific Reports, Edición 7/1, 2017, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-017-15843-2

Breathing bands due to molecular order in CH 3 NH 3 PbI 3

Autores: Małgorzata Wierzbowska, Juan José Meléndez, Daniele Varsano
Publicado en: Computational Materials Science, Edición 142, 2018, Página(s) 361-371, ISSN 0927-0256
Editor: Elsevier BV
DOI: 10.1016/j.commatsci.2017.10.039

Ultrafast Charge Migration in XUV Photoexcited Phenylalanine: a First-Principles Study Based on Real-Time Nonequilibrium Green's Functions

Autores: Perfetto, E.; Sangalli, D.; Marini, A.; Stefanucci, G.
Publicado en: Journal of Physical Chemistry Letters, Edición 2, 2018, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.8b00025

Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides

Autores: Hsiao-Yi Chen, Maurizia Palummo, Davide Sangalli, Marco Bernardi
Publicado en: Nano Letters, 2018, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.8b01114

Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation

Autores: Andrea Urru, Andrea Dal Corso
Publicado en: Surface Science, Edición 671, 2018, Página(s) 17-26, ISSN 0039-6028
Editor: Elsevier BV
DOI: 10.1016/j.susc.2018.01.006

Bright Electroluminescence from Single Graphene Nanoribbon Junctions

Autores: Michael C. Chong, Nasima Afshar-Imani, Fabrice Scheurer, Claudia Cardoso, Andrea Ferretti, Deborah Prezzi, Guillaume Schull
Publicado en: Nano Letters, Edición 18/1, 2017, Página(s) 175-181, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.7b03797

Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi-harmonic approximation

Autores: Mauro Palumbo, Andrea Dal Corso
Publicado en: physica status solidi (b), Edición 254/9, 2017, ISSN 0370-1972
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/pssb.201700101

ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers

Autores: 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
Publicado en: Computer Physics Communications, Edición 11, 2018, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2017.09.007

Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies

Autores: Davide Sangalli, J. A. Berger, Claudio Attaccalite, Myrta Grüning, Pina Romaniello
Publicado en: Physical Review B, Edición 95/15, 2017, ISSN 0370-1972
Editor: John Wiley & Sons Ltd.
DOI: 10.1103/PhysRevB.95.155203

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

Autores: Alberto García, Matthieu J. Verstraete, Yann Pouillon, Javier Junquera
Publicado en: Computer Physics Communications, Edición 227, 2018, Página(s) 51-71, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2018.02.011

Charge Separation in Donor–C 60 Complexes with Real-Time Green Functions: The Importance of Nonlocal Correlations

Autores: Emil Viñas Boström, Anders Mikkelsen, Claudio Verdozzi, Enrico Perfetto, Gianluca Stefanucci
Publicado en: Nano Letters, Edición 18/2, 2018, Página(s) 785-792, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.7b03995

Koopmans-Compliant Spectral Functionals for Extended Systems

Autores: Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti, Nicola Marzari
Publicado en: Physical Review X, Edición 8/2, 2018, ISSN 2160-3308
Editor: American Physical Society
DOI: 10.1103/PhysRevX.8.021051

Linear scaling DFT calculations for large tungsten systems using an optimized local basis

Autores: Stephan Mohr, Marc Eixarch, Maximilian Amsler, Mervi J. Mantsinen, Luigi Genovese
Publicado en: Nuclear Materials and Energy, 2018, ISSN 2352-1791
Editor: Elsevier Limited
DOI: 10.1016/j.nme.2018.01.002

Lamb shift of the Dirac cone of graphene

Autores: Pedro Miguel M. C. de Melo, Andrea Marini
Publicado en: EPL (Europhysics Letters), Edición 116/4, 2016, Página(s) 43001, ISSN 0295-5075
Editor: EDP Sciences
DOI: 10.1209/0295-5075/116/43001

Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe 2

Autores: Alejandro Molina-Sánchez, Davide Sangalli, Ludger Wirtz, Andrea Marini
Publicado en: Nano Letters, Edición 17/8, 2017, Página(s) 4549-4555, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.7b00175

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

Autores: Veronika Obersteiner, Georg Huhs, Nick Papior, Egbert Zojer
Publicado en: Nano Letters, Edición 17/12, 2017, Página(s) 7350-7357, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.7b03066

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

Autores: Davide Sangalli, Enrico Perfetto, Gianluca Stefanucci, Andrea Marini
Publicado en: The European Physical Journal B, Edición 91/8, 2018, ISSN 1434-6028
Editor: Springer Verlag
DOI: 10.1140/epjb/e2018-90126-5

Bonds, lone pairs, and shells probed by means of on-top dynamical correlations

Autores: Stefano Pittalis, Daniele Varsano, Alain Delgado, Carlo Andrea Rozzi
Publicado en: The European Physical Journal B, Edición 91/8, 2018, ISSN 1434-6028
Editor: Springer Verlag
DOI: 10.1140/epjb/e2018-90143-4

Spin Proximity Effects in Graphene/Topological Insulator Heterostructures

Autores: Kenan Song, David Soriano, Aron W. Cummings, Roberto Robles, Pablo Ordejón, Stephan Roche
Publicado en: Nano Letters, Edición 18/3, 2018, Página(s) 2033-2039, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.7b05482

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

Autores: Ivan Marri, Elena Degoli, Stefano Ossicini
Publicado en: Progress in Surface Science, Edición 92/4, 2017, Página(s) 375-408, ISSN 0079-6816
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.progsurf.2017.07.003

First Principle Studies of B and P Doped Si Nanocrystals

Autores: Ivan Marri, Elena Degoli, Stefano Ossicini
Publicado en: physica status solidi (a), Edición 215/3, 2018, Página(s) 1700414, ISSN 1862-6300
Editor: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/pssa.201700414

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

Autores: 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
Publicado en: Advanced Functional Materials, Edición 27/32, 2017, Página(s) 1701904, ISSN 1616-301X
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.201701904

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

Autores: Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet, Nicola Marzari
Publicado en: Physical Review Letters, Edición 120/11, 2018, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/PhysRevLett.120.117701

Quantum Crystallography: Current Developments and Future Perspectives

Autores: 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
Publicado en: Chemistry - A European Journal, Edición 24/43, 2018, Página(s) 10881-10905, ISSN 0947-6539
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201705952

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Autores: Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano Eligio Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari
Publicado en: Nature Nanotechnology, Edición 13/3, 2018, Página(s) 246-252, ISSN 1748-3387
Editor: Nature Publishing Group
DOI: 10.1038/s41565-017-0035-5

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

Autores: Giulia Avvisati, Claudia Cardoso, Daniele Varsano, Andrea Ferretti, Pierluigi Gargiani, Maria Grazia Betti
Publicado en: Nano Letters, Edición 18/4, 2018, Página(s) 2268-2273, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.7b04836

Role of Quantum-Confinement in Anatase Nanosheets

Autores: Daniele Varsano, Giacomo Giorgi, Koichi Yamashita, Maurizia Palummo
Publicado en: The Journal of Physical Chemistry Letters, Edición 8/16, 2017, Página(s) 3867-3873, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.7b01717

FePc Adsorption on the Moiré Superstructure of Graphene Intercalated with a Cobalt Layer

Autores: 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
Publicado en: The Journal of Physical Chemistry C, Edición 121/3, 2017, Página(s) 1639-1647, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.6b09875

Theoretical S 1 ← S 0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green’s Function Theory

Autores: Emanuele Coccia, Daniele Varsano, Leonardo Guidoni
Publicado en: Journal of Chemical Theory and Computation, Edición 13/9, 2017, Página(s) 4357-4367, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.7b00505

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

Autores: Giuseppe Sansone, Andrea Ferretti, Lorenzo Maschio
Publicado en: The Journal of Chemical Physics, Edición 147/11, 2017, Página(s) 114101, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.4986398

Probing optical excitations in chevron-like armchair graphene nanoribbons

Autores: 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
Publicado en: Nanoscale, Edición 9/46, 2017, Página(s) 18326-18333, ISSN 2040-3364
Editor: Royal Society of Chemistry
DOI: 10.1039/C7NR06175G

Growth of Twin-Free and Low-Doped Topological Insulators on BaF 2 (111)

Autores: Frédéric Bonell, Marc G. Cuxart, Kenan Song, Roberto Robles, Pablo Ordejón, Stephan Roche, Aitor Mugarza, Sergio O. Valenzuela
Publicado en: Crystal Growth & Design, Edición 17/9, 2017, Página(s) 4655-4660, ISSN 1528-7483
Editor: American Chemical Society
DOI: 10.1021/acs.cgd.7b00525

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

Autores: Sergio Illera, Miguel Pruneda, Luciano Colombo, Pablo Ordejón
Publicado en: Physical Review Materials, Edición 1/4, 2017, ISSN 2475-9953
Editor: APS
DOI: 10.1103/PhysRevMaterials.1.044006

Mechanisms behind the enhancement of thermal properties of graphene nanofluids

Autores: 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
Publicado en: Nanoscale, Edición 10/32, 2018, Página(s) 15402-15409, ISSN 2040-3364
Editor: Royal Society of Chemistry
DOI: 10.1039/C8NR02762E

First principles analysis of the CDW instability of single-layer 1 T -TiSe 2 and its evolution with charge carrier density

Autores: Bogdan Guster, Enric Canadell, Miguel Pruneda, Pablo Ordejón
Publicado en: 2D Materials, Edición 5/2, 2018, Página(s) 025024, ISSN 2053-1583
Editor: IOP
DOI: 10.1088/2053-1583/aab568

Optical and electronic properties of 2 H − Mo S 2 under pressure: Revealing the spin-polarized nature of bulk electronic bands

Autores: Mauro Brotons-Gisbert, Alfredo Segura, Roberto Robles, Enric Canadell, Pablo Ordejón, Juan F. Sánchez-Royo
Publicado en: Physical Review Materials, Edición 2/5, 2018, ISSN 2475-9953
Editor: APS
DOI: 10.1103/PhysRevMaterials.2.054602

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

Autores: F. Covito, E. Perfetto, A. Rubio, G. Stefanucci
Publicado en: Physical Review A, Edición 97/6, 2018, ISSN 2469-9926
Editor: APS
DOI: 10.1103/PhysRevA.97.061401

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

Autores: Gustavo T. Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo Ordejón, Ralph H. Scheicher, Alexandre Reily Rocha
Publicado en: The Journal of Physical Chemistry B, Edición 122/2, 2017, Página(s) 485-492, ISSN 1520-6106
Editor: American Chemical Society
DOI: 10.1021/acs.jpcb.7b03475

Spin-Crossover in an Exfoliated 2D Coordination Polymer and Its Implementation in Thermochromic Films

Autores: 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
Publicado en: ACS Applied Nano Materials, Edición 1/6, 2018, Página(s) 2662-2668, ISSN 2574-0970
Editor: ACS
DOI: 10.1021/acsanm.8b00341

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

Autores: M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi
Publicado en: Physical Review B, Edición 98/4, 2018, ISSN 2469-9950
Editor: APS
DOI: 10.1103/PhysRevB.98.041405

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

Autores: Matteo Bertocchi Michele Amato Ivan Marri Stefano Ossicini
Publicado en: Physica Status Solidi C, 2017, ISSN 1862-6300
Editor: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/pssc.201700193

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

Autores: Ivan Marri Marco Govoni Stefano Ossicini
Publicado en: Physica Status solidi C, 2017, ISSN 1862-6351
Editor: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/pssc.201700198

Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds (Article)

Autores: Ying, Z.-J., Brosco, V., Lopez, G.M., Varsano, D., Gori-Giorgi, P., Lorenzana, J.
Publicado en: Physical Review B - Condensed Matter and Materials Physics, Edición 94, 2016, Página(s) 075154, ISSN 1098-0121
Editor: American Physical Society
DOI: 10.1103/PhysRevB.94.075154

Dielectrics in a time-dependent electric field: a real-time approach based on density-polarization functional theory

Autores: Attaccalite, C.; D. Sangalli; Gruning, M.
Publicado en: Physical Review B - Condensed Matter and Materials Physics, Edición 94, 2016, Página(s) 75154, ISSN 1098-0121
Editor: American Physical Society
DOI: 10.1103/PhysRevB.94.035149

Electron–vibration coupling induced renormalization in the photoemission spectrum of diamondoids

Autores: Adam Gali, Tamás Demján, Márton Vörös, Gergő Thiering, Elena Cannuccia, Andrea Marini
Publicado en: Nature Communications, Edición 7, 2016, Página(s) 11327, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/ncomms11327

Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110)

Autores: A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani, M.G. Betti
Publicado en: Journal of Physical Chemistry C, Edición 120, 2016, Página(s) 7323-7331, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.5b11884

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

Autores: Nguyen, N.L., Borghi, G., Ferretti, A., Marzari, N.
Publicado en: Journal of Chemical Theory and Computation, Edición 12, 2016, Página(s) 3948-3958, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.6b00145

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost

Autores: M. Rosa, M. Micciarelli, A. Laio, S. Baroni
Publicado en: Journal of Chemical Theory and Computation, Edición 12, 2016, Página(s) 4385-4389, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.6b00470

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution

Autores: Timrov, I., Micciarelli, M., Rosa, M., Calzolari, A., Baroni, S.
Publicado en: Journal of Chemical Theory and Computation, Edición 12, 2016, Página(s) 4423-4429, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.6b00417

Anomalous Temperature Dependence of the Band Gap in Black Phosphorus

Autores: Villegas, C.E.P., Rocha, A.R., Marini, A.
Publicado en: Nano Letters, Edición 16, 2016, Página(s) 5095-5101, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.6b02035

Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon

Autores: D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini
Publicado en: Physical Review B - Condensed Matter and Materials Physics, Edición 94, 2016, Página(s) 195205, ISSN 1098-0121
Editor: American Physical Society
DOI: 10.1103/PhysRevB.93.195205

Temperature-dependent excitonic effects in the optical properties of single-layer MoS2

Autores: Molina-Sánchez, A., Palummo, M., Marini, A., Wirtz, L.
Publicado en: Physical Review B - Condensed Matter and Materials Physics, Edición 93, 2016, Página(s) 155435, ISSN 1098-0121
Editor: American Physical Society
DOI: 10.1103/PhysRevB.93.155435

Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz

Autores: De Melo, P.M.M.C., Marini, A.
Publicado en: Physical Review B - Condensed Matter and Materials Physics, Edición 93, 2016, Página(s) 155102, ISSN 1098-0121
Editor: American Physical Society
DOI: 10.1103/PhysRevB.93.155102

Photo-induced bandgap renormalization governs the ultrafast response of single-layer MoS2

Autores: 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
Publicado en: ACS Nano, Edición 10, 2016, Página(s) 1182-1188, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.5b06488

Nonequilibrium Bethe-Salpeter equation for transient photoabsorption spectroscopy

Autores: Perfetto, E., Sangalli, D., Marini, A., Stefanucci, G.
Publicado en: Physical Review B - Condensed Matter and Materials Physics, Edición 92, 2015, Página(s) 205304, ISSN 1098-0121
Editor: American Physical Society
DOI: 10.1103/PhysRevB.92.205304

Effects of G-Quadruplex Topology on Electronic Transfer Integrals

Autores: Wenming Sun, Daniele Varsano, Rosa Di Felice
Publicado en: Nanomaterials, Edición 6/10, 2016, Página(s) 184, ISSN 2079-4991
Editor: MDPI AG
DOI: 10.3390/nano6100184

Theoretical description of protein field effects on electronic excitations of biological chromophores

Autores: Varsano, D., Caprasecca, S. , Coccia, E.
Publicado en: Journal of Physics Condensed Matter, Edición 29, 2017, Página(s) 013002, ISSN 0953-8984
Editor: Institute of Physics Publishing
DOI: 10.1088/0953-8984/29/1/013002

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

Autores: Papior, N., Lorente, N., Frederiksen, T., García, A., Brandbyge, M.
Publicado en: Computer Physics Communications, Edición 212, 2017, Página(s) 8-24, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2016.09.022

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

Autores: E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Publicado en: PHYSICAL REVIEW B, Edición 94, 2016, Página(s) 245303, ISSN 1098-0121
Editor: American Physical Society
DOI: 10.1103/PhysRevB.94.245303

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

Autores: Villegas, C.E.P., Rocha, A.R., Marini, A.
Publicado en: Physical Review B - Condensed Matter and Materials Physics, Edición 94, 2016, Página(s) 134306, ISSN 1098-0121
Editor: American Physical Society
DOI: 10.1103/PhysRevB.94.134306

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

Autores: Michael Wagner, Victor Lopez, Julian Morillo, Carlo Cavazzoni, Fabio Affinito, Judit Gimenez, Jesus Labarta
Publicado en: 2017 46th International Conference on Parallel Processing Workshops (ICPPW), 2017, Página(s) 243-250, ISBN 978-1-5386-1044-2
Editor: IEEE
DOI: 10.1109/ICPPW.2017.44

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

Autores: Joshua Romero, Everett Phillips, Gregory Ruetsch, Massimiliano Fatica, Filippo Spiga, Paolo Giannozzi
Publicado en: 2017, Página(s) 67-87
Editor: Springer International Publishing
DOI: 10.1007/978-3-319-72971-8_4

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

Autores: Ivan Marri, Stefano Ossicini
Publicado en: AIP Conference Proceedings volume 1989, 2018, Página(s) 020002
Editor: AIP
DOI: 10.1063/1.5047756

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