An e-infrastructure for software, training and consultancy in simulation and modelling

CORDIS fournit des liens vers les livrables publics et les publications des projets HORIZON.

Les liens vers les livrables et les publications des projets du 7e PC, ainsi que les liens vers certains types de résultats spécifiques tels que les jeux de données et les logiciels, sont récupérés dynamiquement sur OpenAIRE .

Livrables

E-CAM Public Wiki-like pages and newsletters III

Report on (a) the generation and updating of Wiki-like pages describing E-CAM’s activities in a language appropriate to the general public; and, (b) E-CAM newsletters; published in previous 4 quarters.

E-CAM software Porting porting and Benchmarking benchmarking Data data IV

Update on E-CAM software porting and benchmarking data III.

ESDW guidelines and programme IV

Updated guidelines for format, content and coding styles in the ESWD, and programme for year 4. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Includes updated advanced on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools.

E-CAM Public Wiki-like pages and newsletters V

ESDW guidelines and programme III

Updated guidelines for format, content and coding styles in the ESWD, and programme for year 3. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Includes updated on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools..

Identification/selection of E-CAM MD codes for development

It will contain a review of software and algorithms in the area of classical MD and a list of new software to be developed at E-CAM.

E-CAM software porting and benchmarking data I

Joint technical report on results of (a) porting and optimisation of at least 8 new modules related to those developed in the ESDWs to massively parallel machine (STFC); and (b) benchmarking and scaling of at least 8 new modules related to those developed in the ESDWs on a variety of architectures (Juelich).

Identification/selection of E-CAM meso and multi-scale modelling codes for development

Special report on the state of the art methods and algorithms, including: use of neural networks for force calculation and structure recognition; kinetic Monte Carlo calculations and the interface with computational fluid dynamics and electronic structure calculations; charge and polarization in dissipative dynamics calculations; statistical mechanics of Hamiltonian adaptive resolution simulations; hybrid kinetic schemes for modeling complex fluidsIt will also contain a review of software in this area and a list of new modules to be developed by E-CAM.

E-CAM software porting and benchmarking data II

E-CAM software porting and benchmarking data I.

ESDW guidelines and programme V

Updated guidelines for format, content and coding styles in the ESWD, and programme for year 5. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Updated advanced on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools.

Hardware developments V

Update on hardware developments IV.

Hardware developments III

Update on hardware developments II.

E-CAM software porting and benchmarking data III
E-CAM software platform I

On-line publication of the E-CAM web-platform. The platform will include: (a) the E-CAM library of software modules and interfaces; (b) end users portal (to access E-CAM’s resources, make requests for software developments, register for events); (c) web infrastructure for teaching tools.

ESDW guidelines and programme I

Guidelines for format, content and coding styles in the ESWD, and programme for year 1. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Includes 4-8 advanced on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools.

E-CAM software porting and benchmarking data V

Update on E-CAM software porting and benchmarking data IV.

E-CAM Public Wiki-like pages and newsletters II

E- CAM Public Wiki-like pages and newsletters II

E-CAM Public Wiki-like pages and newsletters I

ESDW guidelines and programme II

Updated guidelines for format, content and coding styles in the ESWD, and programme for year 2. Drafted jointly by CH, JUELICH, ICHEC and NUID UCD. Includes updated on-line training modules on use of a structured Wiki-like page, basic parallel programming, scripting tools, use of version control tools.

Hardware developments IV

Update on hardware developments III.

Identification/selection of E-CAM electronic structure codes for development

Special report on the state of the art codes and methods in Quantum Monte Carlo and Density Functional Theory (DFT) and beyond DFT methods. It will contain a review of the basic features that the majority of these codes have in common with a view to modularisation. It will also contain a review of software in this area and a list of new modules to be developed by E-CAM.

E-CAM Public Wiki-like pages and newsletters IV

Hardware developments I

Joint report by STFC FR-IDF, and ICHEC on: (a) Report on hardware developments that will affect the scientific areas of interest to E-CAM and detailed feedback to the project software developers (STFC); (b) discussion of project software needs with hardware and software vendors, completion of survey of what is already available for particular hardware platforms (FR-IDF); and, detailed output from direct face-to-face session between the project end-users, developers and hardware vendors (ICHEC).

Identification/selection of E-CAM quantum dynamics codes for development

Special report on the state of the art algorithms and efficient methods and interfaces for coupling electronic structure and quantum dynamical calculations. A list of new modules to be developed by E-CAM will also be provided.

Hardware developments II

Update on Hardware developments I.

ESDW technical software guidelines I

Guidelines for technical development of the software modules and the general E-CAM software architecture.

Electronic structure E-CAM modules III

9 software modules delivered to the E-CAM repository in the area of Electronic Structure responding to requests of users, and their documentation.

Quantum dynamics E-CAM modules III

6 software modules delivered to the E-CAM repository in the area of Quantum Dynamics based on users requests and their documentation.

Classical MD E-CAM modules V

Final Software modules delivered to the E-CAM repository in the area of Classical Molecular Dynamics responding to requests of users, and their documentation.

Meso and multi-scale modelling E-CAM modules IV

9 Software modules delivered to the E-CAM repository in the area of Meso and Multi-Scale Modelling responding to requests of users, and their documentation.

E-CAM software platform II

Update on E-CAM software tools and platforms jointly by CH and Juelich.

E-CAM software platform III

Update on E-CAM software tools and platforms jointly by CH and Juelich.

Classical MD E-CAM modules II

9 software modules delivered to the E-CAM repository in the area of statistical and machine learning tools for the analysis of rare events, and their documentation.

Electronic structure E-CAM modules V

Final software modules delivered to the E-CAM repository in the area of Electronic Structure responding to requests of users, and their documentation.

Meso and Multimulti-scale modelling E-CAM modules II

9 software modules delivered to the E-CAM repository in the area of meso and multi-scale modelling, based on user requests and their documentation.

Quantum Dynamics dynamics E-CAM modules V

Final software modules delivered to the E-CAM library in the area of Quantum Dynamics based on users requests and their documentation.

Electronic structure E-CAM modules II

9 software modules delivered to the E-CAM repository in the area of Wannier90 and electron phonon Wannier calculations.

Classical MD E-CAM modules III

9 software modules delivered to the E-CAM repository in the area of classical molecular dynamics responding to requests of users, and their documentation.

Meso and multi-scale modelling E-CAM modules V

Final Software modules delivered to the E-CAM repository in the area of meso and mulit-scale modelling responding to requests of users, and their documentation.

Classical MD E-CAM modules IV

9 software modules delivered to the E-CAM repository in the area of Classical Molecular Dynamics responding to requests of users, and their documentation.

E-CAM software platform IV

Update on E-CAM software tools and platforms jointly by CH and Juelich.

E-CAM software platform V

Update on E-CAM software tools and platforms jointly by CH and Juelich.

Meso and multi-scale modelling E-CAM modules I

9 software modules delivered to the E-CAM repository in the area of meso and multi-scale modelling, and their documentation.

Classical MD E-CAM modules I

9 software modules in classical Molecular Dynamics delivered to the E-CAM repository in the area of trajectory sampling, thermodynamics and kinetics of rare events, and their documentation.

Meso and multi-scale modelling E-CAM modules III

9 software modules delivered to the E-CAM repository in the area of meso and multi-scale modelling, based on user requests and their documentation.

Quantum dynamics E-CAM modules IV

6 software modules delivered to the ECAM repository in the area of Quantum Dynamics based on users requests and their documentation

Electronic structure E-CAM modules I

9 Software modules delivered to the E-CAM library in electronic structure including solvers for localised orbitals, for computing on a grid and solvers, and for transport, and their documentation.

Quantum dynamics E-CAM modules II

6 software modules delivered to the E-CAM repository in the area of quantum dynamics based on user requests and their documentation.

Electronic structure E-CAM modules IV

9 Software modules delivered to the E-CAM repository in the area of Electronic Structure responding to requests of users, and their documentation.

Quantum dynamics ECAM modules I

6 software modules delivered to the E-CAM repository in the areas of: (1) approximate methods for computing quantum time correlation functions; (2) exact integrators for the Schroedinger equation; (3) model potentials of increasing complexity for benchmarking

E-CAM software development tools

On-line deployment of centralized tools for software development, documentation and maintenance. These will include tools for automatic extraction of software documentation, bug tracking, version control, low-level software (e.g. memory handling).

Data Management Plan

The Project Administrator will develop a Data Management Plan (DMP) with all the participants. It will describe in detail how reports and data are handled. The plan will be approved and owned by the Executive Management Team. The plan, that outlines the practices for collecting, organizing, backing-up, and storing the data, will be updated regularly throughout the project. Within this task the data management plan for the Pilot on Open Research Data will be defined and delivered. It will outline how the data, including associated metadata, needed to validate the results presented in scientific publications will be made available openly.

Publications

Atomistic insight into the kinetic pathways for Watson–Crick to Hoogsteen transitions in DNA

Auteurs: Jocelyne Vreede, Alberto Pérez de Alba Ortíz, Peter G Bolhuis, David W H Swenson
Publié dans: Nucleic Acids Research, Numéro 47/21, 2019, Page(s) 11069-11076, ISSN 0305-1048
Éditeur: Oxford University Press
DOI: 10.1093/nar/gkz837

Electronic structure and optical properties of quantum crystals from first principles calculations in the Born–Oppenheimer approximation

Auteurs: Vitaly Gorelov, David M. Ceperley, Markus Holzmann, Carlo Pierleoni
Publié dans: The Journal of Chemical Physics, Numéro 153/23, 2020, Page(s) 234117, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0031843

Unfolding the prospects of computational (bio)materials modeling

Auteurs: G. J. Agur Sevink, Jozef Adam Liwo, Pietro Asinari, Donal MacKernan, Giuseppe Milano, Ignacio Pagonabarraga
Publié dans: The Journal of Chemical Physics, Numéro 153/10, 2020, Page(s) 100901, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0019773

Microswimmers learning chemotaxis with genetic algorithms

Auteurs: Hartl, Benedikt; Hübl, Maximilian; Kahl, Gerhard; Zöttl, Andreas
Publié dans: PNAS, Numéro 55, 2021, Page(s) in press, ISSN 1091-6490
Éditeur: National academy of sciences
DOI: 10.1073/pnas.2019683118

PANNA: Properties from Artificial Neural Network Architectures

Auteurs: Ruggero Lot, Franco Pellegrini, Yusuf Shaidu, Emine Küçükbenli
Publié dans: Computer Physics Communications, Numéro 256, 2020, Page(s) 107402, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2020.107402

Towards blood flow in the virtual human: efficient self-coupling of HemeLB

Auteurs: J. W. S. McCullough, R. A. Richardson, A. Patronis, R. Halver, R. Marshall, M. Ruefenacht, B. J. N. Wylie, T. Odaker, M. Wiedemann, B. Lloyd, E. Neufeld, G. Sutmann, A. Skjellum, D. Kranzlmüller, P. V. Coveney
Publié dans: Interface Focus, Numéro 11/1, 2021, Page(s) 20190119, ISSN 2042-8898
Éditeur: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0119

Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical Conditions

Auteurs: Benedikt Hartl, Shubham Sharma, Oliver Brügner, Stijn F. L. Mertens, Michael Walter, Gerhard Kahl
Publié dans: Journal of Chemical Theory and Computation, Numéro 16/8, 2020, Page(s) 5227-5243, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.9b01251

Equilibrium structures of anisometric, quadrupolar particles confined to a monolayer

Auteurs: Thomas Heinemann, Moritz Antlanger, Martial Mazars, Sabine H. L. Klapp, Gerhard Kahl
Publié dans: The Journal of Chemical Physics, Numéro 144/7, 2016, Page(s) 074504, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.4941585

Gap variability upon packing in organic photovoltaics

Auteurs: D. López-Durán, Etienne Plésiat, Michal Krompiec, Emilio Artacho
Publié dans: PLOS ONE, Numéro 15/6, 2020, Page(s) e0234115, ISSN 1932-6203
Éditeur: Public Library of Science
DOI: 10.1371/journal.pone.0234115

Sampling the thermal Wigner density via a generalized Langevin dynamics

Auteurs: Thomas Plé, Simon Huppert, Fabio Finocchi, Philippe Depondt, Sara Bonella
Publié dans: The Journal of Chemical Physics, Numéro 151/11, 2019, Page(s) 114114, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.5099246

Improved Description of Atomic Environments using Low-cost Polynomial Functions with Compact Support

Auteurs: Martin Peter Bircher, Andreas Singraber, Christoph Dellago
Publié dans: Machine Learning: Science and Technology, 2021, ISSN 2632-2153
Éditeur: IOP Publishing Ltd
DOI: 10.1088/2632-2153/abf817

Towards extreme scale dissipative particle dynamics simulations using multiple GPGPUs

Auteurs: Jony Castagna, Xiaohu Guo, Michael Seaton, Alan O’Cais
Publié dans: Computer Physics Communications, Numéro 251, 2020, Page(s) 107159, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2020.107159

The Fluctuation–Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations

Auteurs: Etienne Mangaud, Simon Huppert, Thomas Plé, Philippe Depondt, Sara Bonella, Fabio Finocchi
Publié dans: Journal of Chemical Theory and Computation, Numéro 15/5, 2019, Page(s) 2863-2880, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.8b01164

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Auteurs: Sara Bonella, Alessandro Coretti, Rodolphe Vuilleumier, Giovanni Ciccotti
Publié dans: Physical Chemistry Chemical Physics, Numéro 22/19, 2020, Page(s) 10775-10785, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0cp00163e

A molecular perspective on Tully models for nonadiabatic dynamics

Auteurs: Lea M. Ibele, Basile F. E. Curchod
Publié dans: Physical Chemistry Chemical Physics, Numéro 22/27, 2020, Page(s) 15183-15196, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0cp01353f

A systematic approach to generating accurate neural network potentials: the case of carbon

Auteurs: Yusuf Shaidu, Emine Küçükbenli, Ruggero Lot, Franco Pellegrini, Efthimios Kaxiras, Stefano de Gironcoli
Publié dans: npj Computational Materials, Numéro 7/1, 2021, ISSN 2057-3960
Éditeur: Nature publishing group
DOI: 10.1038/s41524-021-00508-6

Rich Polymorphic Behavior of Wigner Bilayers

Auteurs: Moritz Antlanger, Gerhard Kahl, Martial Mazars, Ladislav Šamaj, Emmanuel Trizac
Publié dans: Physical Review Letters, Numéro 117/11, 2016, ISSN 0031-9007
Éditeur: American Physical Society
DOI: 10.1103/physrevlett.117.118002

Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique

Auteurs: B. Shadrack Jabes, C. Krekeler, R. Klein, L. Delle Site
Publié dans: The Journal of Chemical Physics, Numéro 148/19, 2018, Page(s) 193804, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.5009066

The opposing effects of isotropic and anisotropic attraction on association kinetics of proteins and colloids

Auteurs: Arthur C. Newton, Ramses Kools, David W. H. Swenson, Peter G. Bolhuis
Publié dans: The Journal of Chemical Physics, Numéro 147/15, 2017, Page(s) 155101, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.5006485

Force Field Parametrization of Metal Ions from Statistical Learning Techniques

Auteurs: Francesco Fracchia, Gianluca Del Frate, Giordano Mancini, Walter Rocchia, Vincenzo Barone
Publié dans: Journal of Chemical Theory and Computation, Numéro 14/1, 2017, Page(s) 255-273, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.7b00779

ζ-Glycine: insight into the mechanism of a polymorphic phase transition

Auteurs: Craig L. Bull, Giles Flowitt-Hill, Stefano de Gironcoli, Emine Küçükbenli, Simon Parsons, Cong Huy Pham, Helen Y. Playford, Matthew G. Tucker
Publié dans: IUCrJ, Numéro 4/5, 2017, Page(s) 569-574, ISSN 2052-2525
Éditeur: International Union of Crystallography (IUCr)
DOI: 10.1107/S205225251701096X

Benchmarking a Fast Proton Titration Scheme in Implicit Solvent for Biomolecular Simulations

Auteurs: Fernando Luís Barroso da Silva, Donal MacKernan
Publié dans: Journal of Chemical Theory and Computation, Numéro 13/6, 2017, Page(s) 2915-2929, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.6b01114

Ionic Liquids Treated within the Grand Canonical Adaptive Resolution Molecular Dynamics Technique

Auteurs: B. Shadrack Jabes and Christian Krekeler
Publié dans: Computation, Numéro 6/1, 2018, Page(s) 23, ISSN 2079-3197
Éditeur: MDPI
DOI: 10.3390/computation6010023

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

Auteurs: Yan Pan, Xiaoying Dai, Stefano de Gironcoli, Xin-Gao Gong, Gian-Marco Rignanese, Aihui Zhou
Publié dans: Journal of Computational Physics, Numéro 348, 2017, Page(s) 482-492, ISSN 0021-9991
Éditeur: Academic Press
DOI: 10.1016/j.jcp.2017.07.033

Towards open boundary molecular dynamics simulation of ionic liquids

Auteurs: Christian Krekeler, Luigi Delle Site
Publié dans: Phys. Chem. Chem. Phys., Numéro 19/6, 2017, Page(s) 4701-4709, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C6CP07489H

Computational efficiency and Amdahl’s law for the adaptive resolution simulation technique

Auteurs: Christoph Junghans; Animesh Agarwal; Luigi Delle Site
Publié dans: Computer Physics Communications, Numéro 1, 2017, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2017.01.030

ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

Auteurs: Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi, Aoife C. Fogarty, Karsten Kreis, Jakub Krajniak, Christoph Junghans, Kurt Kremer, Torsten Stuehn
Publié dans: Computer Physics Communications, Numéro 238, 2019, Page(s) 66-76, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2018.12.017

Molecular Dynamics of Open Systems: Construction of a Mean‐Field Particle Reservoir

Auteurs: Luigi Delle Site, Christian Krekeler, John Whittaker, Animesh Agarwal, Rupert Klein, Felix Höfling
Publié dans: Advanced Theory and Simulations, Numéro 2/5, 2019, Page(s) 1900014, ISSN 2513-0390
Éditeur: WILEY-VCH Verlag GmbH & Co.
DOI: 10.1002/adts.201900014

Unimolecular FRET sensors: Simple linker designs and properties

Auteurs: Shourjya Sanyal, David F. Coker, Donal MacKernan
Publié dans: Nano Communication Networks, Numéro 18, 2018, Page(s) 44-50, ISSN 1878-7789
Éditeur: Elsevier BV
DOI: 10.1016/j.nancom.2018.10.003

Adaptive resolution molecular dynamics technique: Down to the essential

Auteurs: Christian Krekeler, Animesh Agarwal, Christoph Junghans, Matej Praprotnik, Luigi Delle Site
Publié dans: The Journal of Chemical Physics, Numéro 149/2, 2018, Page(s) 024104, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.5031206

Local control theory for superconducting qubits

Auteurs: M. Mališ, P. Kl. Barkoutsos, M. Ganzhorn, S. Filipp, D. J. Egger, S. Bonella, I. Tavernelli
Publié dans: Physical Review A, Numéro 99/5, 2019, ISSN 2469-9926
Éditeur: American Physical Society
DOI: 10.1103/PhysRevA.99.052316

The asymmetric Wigner bilayer

Auteurs: Moritz Antlanger, Gerhard Kahl, Martial Mazars, Ladislav Šamaj, Emmanuel Trizac
Publié dans: The Journal of Chemical Physics, Numéro 149/24, 2018, Page(s) 244904, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.5053651

OpenPathSampling: A Python Framework for Path Sampling Simulations. 2. Building and Customizing Path Ensembles and Sample Schemes

Auteurs: David W. H. Swenson, Jan-Hendrik Prinz, Frank Noe, John D. Chodera, Peter G. Bolhuis
Publié dans: Journal of Chemical Theory and Computation, Numéro 15/2, 2018, Page(s) 837-856, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.8b00627

Lithium Adsorption on Graphene at Finite Temperature

Auteurs: Yusuf Shaidu, Emine Küçükbenli, Stefano de Gironcoli
Publié dans: The Journal of Physical Chemistry C, Numéro 122/36, 2018, Page(s) 20800-20808, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.8b05689

Advanced capabilities for materials modelling with Quantum ESPRESSO

Auteurs: 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,
Publié dans: Journal of Physics: Condensed Matter, Numéro 29/46, 2017, Page(s) 465901, ISSN 0953-8984
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1361-648X/aa8f79

OpenPathSampling: A Python Framework for Path Sampling Simulations. 1. Basics

Auteurs: David W. H. Swenson, Jan-Hendrik Prinz, Frank Noe, John D. Chodera, Peter G. Bolhuis
Publié dans: Journal of Chemical Theory and Computation, Numéro 15/2, 2018, Page(s) 813-836, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.8b00626

Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer

Auteurs: Fan Xie, Marco Fusè, Arsh S. Hazrah, Wolfgang Jäger, Vincenzo Barone, Yunjie Xu
Publié dans: Angewandte Chemie International Edition, Numéro 59/50, 2020, Page(s) 22427-22430, ISSN 1433-7851
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202010055

Quantum Monte Carlo determination of the principal Hugoniot of deuterium

Auteurs: Michele Ruggeri, Markus Holzmann, David M. Ceperley, Carlo Pierleoni
Publié dans: Physical Review B, Numéro 102/14, 2020, ISSN 1098-0121
Éditeur: American Physical Society
DOI: 10.1103/physrevb.102.144108

Wannier90 as a community code: new features and applications

Auteurs: Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Blügel, Frank Freimuth, Guillaume Géranton, Marco Gibertini, Dominik Gresch, Charles Johnson, Takashi Koretsune, Julen Ibañez-Azpiroz, Hyungjun Lee, Jae-Mo Lihm, Daniel Marchand, Antimo Marrazzo, Yuriy Mokrousov, Jamal I Mustafa, Yoshiro Nohara, Yusuke Nomura, Lorenzo Paulatto, Samuel Poncé, Thomas Ponweiser, Junfeng Qiao, Florian Thöle, S
Publié dans: Journal of Physics: Condensed Matter, Numéro 32/16, 2020, Page(s) 165902, ISSN 0953-8984
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1361-648x/ab51ff

The CECAM electronic structure library and the modular software development paradigm

Auteurs: Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano de Gironcoli, Alin M. Elena, Alberto García, Víctor M. García-Suárez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask H. Larsen, Alfio Lazzaro, Irina V. Lebedeva, Yingzhou Li, David López-Durán, Pablo López-Tarifa, Martin Lüders,
Publié dans: The Journal of Chemical Physics, Numéro 153/2, 2020, Page(s) 024117, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0012901

Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators

Auteurs: Luca Tubiana, Hideki Kobayashi, Raffaello Potestio, Burkhard Dünweg, Kurt Kremer, Peter Virnau, Kostas Daoulas
Publié dans: Journal of Physics: Condensed Matter, Numéro 33/20, 2021, Page(s) 204003, ISSN 0953-8984
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1361-648x/abf20c

Automated high-throughput Wannierisation

Auteurs: Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari, Arash A. Mostofi
Publié dans: npj Computational Materials, Numéro 6/1, 2020, ISSN 2057-3960
Éditeur: Nature Publishing Group
DOI: 10.1038/s41524-020-0312-y

Intelligent HTC for Committor Analysis

Auteurs: O'Cais, Alan; Bialczak, Milosz; Swenson, David; Uchronsk, Mariusz; Wlodarczyk, Adam
Publié dans: PRACE White Paper, Numéro 53, 2021
Éditeur: Zenodo
DOI: 10.5281/zenodo.4572788

Droits de propriété intellectuelle

MOLECULAR SENSORS

Numéro de demande/publication: PCT IB2017/055432
Date: 2017-09-08
Demandeur(s): UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN

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