Theory and Simulation

Group Leader: Pablo Ordejón

News

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New Software Release: SIESTA 5.0

The Theory and Simulation Group, led by CSIC Prof. Pablo Ordejón, along with the Materials Simulation and Theory Group at ICMAB-CSIC, are pleased to announce the release of SIESTA 5.0.

ICN2 Researchers Shine at the 13th Edition of the Graphene Conference Series in Manchester

The 13th edition of the Graphene Conference series, the most prominent European event centered on graphene and 2D materials, is in its final stages in Manchester, UK. The ICN2 has played again a significant role at this year's conference, with numerous members of the institute giving high-profile presentations, including ICN2's Director, Prof. Pablo Ordejón, and ICREA Prof. Stephan Roche acting as members of the Organising Committee.

Modular structure to enhance efficiency and flexibility of simulation codes for materials science: the SIESTA case

A paper recently published in the Royal Society Open Science journal discusses the advantages of implementing a modular approach in electronic structure simulation software and demonstrates the increased efficiency of SIESTA, a lighthouse code of the MaX Centre of Excellence that in recent years has been redesigned according to this principle. Among the authors is Prof. Pablo Ordejón, ICN2 group leader and Director.

A novel technique for ultrasensitive measurements of the thermal diffusivity of thin films

A paper recently published in the journal ‘Review of Scientific Instruments’ introduces a new all-optical technique for measuring thermal diffusion in nanoscale systems. The study was conducted by a team of researchers led by Prof. Klaas-Jan Tielrooij, senior group leader at ICN2. This “pre-time-zero spatiotemporal pump-probe microscopy" has several important benefits over existing techniques and provides an excellent tool for studying heat transport at the nanoscale.

MaX develops advanced simulation software for powerful supercomputers

European research centres and companies leading the development of supercomputing hardware and simulation software re-join forces in the third phase of the MaX European Centre of Excellence, funded by the European Union (grant agreement no. 101093374) and supported by the Euro HPC Joint Undertaking (EuroHPC JU) and its member states. The MaX (“MAterials design at the eXascale”) Centre will continue to drive the evolution of materials science simulation software towards a new era of extremely increased computation power. This will open new opportunities for designing and testing materials for applications in crucial fields, such as clean energy, new IT technologies, and manufacturing as a whole.

CATRIN-ICN2 Workshop in Olomouc

In October a delegation from the ICN2 visited the Czech Advanced Technology and Research Institute (CATRIN), with which last May our institute signed a Memorandum of Understanding for collaborations. A video of the laboratory tour is now available.

Thin is cool: researchers unveil the excellent heat dissipation properties of layered semiconductors down to the monolayer

A study published in “Advanced Materials” reveals the thermal transport properties of ultrathin crystals of molybdenum diselenide, a two-dimensional material of the transition metal dichalcogenide (TMD) family. Outperforming silicon, TMD materials prove to be outstanding candidates for electronic and optoelectronic applications, such as flexible and wearable devices. This research, which involved researchers belonging to four ICN2 groups and from ICFO (Barcelona), Utrecht University (the Netherlands), the University of Liège (Belgium) and the Weizmann Institute of Science (Israel), was coordinated by ICN2 group leader Dr Klaas-Jan Tielrooij.

The new Quantum International Conference series launched in Bilbao

Experts in quantum science and technology coming from academy and industry met in Bilbao on the occasion of Quantum 2021, a three-day event meant to become the first of a new series of international conferences dedicated to this emerging and promising field of research. The ICN2 is among the organizers.

Moiré materials: new understandings unlock the gateway to future nanoelectronics applications

A new research on electron conduction in double-wall carbon nanotubes finally offers an explanation for a long-ununderstood phenomenon about interlayer conductance and provides a predictive model to simulate the behaviour of such structures. A class of “switchable” nanotubes is also identified. This work, recently published in “Carbon”, was carried out in collaboration by members of the ICN2, Utrecht University and the University of Liège.

New theoretical studies of material properties as a function of thickness in chalcogenides

A study carried out by researchers from the Institute for Theoretical Solid State Physics in Aachen (Germany) and from the ICN2, and recently published in Advanced Materials Communications, reveals that materials of two subfamilies of chalcogenides show different dependence of their properties on slab thickness. This reflects on ferroelectric characteristics, which are relevant to their applications in information technology.

Enhancements in SIESTA for better electronic-structure simulation

A recent paper in The Journal of Chemical Physics summarises the latest improvements of the SIESTA code, with regards to capabilities, performance, usability and visibility in the electronic structure community. ICN2 Director and Group Leader Pablo Ordejón is among the authors of the work, which also comments on current and future developments. The ICN2 is currently looking for a senior SIESTA developer to keep improving the capabilities of the code.

The ICN2 mission to Japan shared research and devices

After a whole week in Japan, the ICN2 mission led by the ICN2 Director Pablo Ordejón and Group Leaders such as ICREA Prof. Stephan Roche, ICREA Prof. Arben Merkoçi and Prof. Pedro Gómez, starts its return with many new scientific and commercial contacts. The agenda was full with the 1&2D Materials Conference, the Albania/Japan/Spain workshop involving CERCA, a visit to RIKEN and the NanoTech2020 International Nanotechnology Exhibition and Conference.

The ICN2 will shine at Nanotech Japan

Together with CERCA and CSIC the ICN2 will have a central role at the Spanish Pavilion of the Nanotech 2020 starting tomorrow. With over 350 exhibitors, this event is a huge meeting point for industry and academic institutions. The event is sided by the 1&2D materials congress, starting today, a Japan-Albania-Spain workshop, to be held tomorrow and organized by ICREA Prof. Arben Merkoçi and Phantoms Foundation, and a visit to RIKEN headquarters.

An INTERSECT meeting to boost disruptive electronics

INTERSECT is an EU project about Interoperable Material-to-Device simulation box for disruptive electronics. Their partners held a meeting last 26 and 27 of September at the BIST headquarters in Barcelona to discuss the state of the project and to plan their next actions.

Focus on Women in 2D Materials Science

A recent study led by Dr. Zeila Zanolli of the ICN2 Theory and Simulation group, on spectroscopic properties of few-layer tin chalcogenides, has been published on a special issue of the Journal of Physics Materials. This edition, called “Women’s Perspectives in Materials Science: 2D Materials”, will feature exclusively researches directed by female scientists, with the aim to highlight the excellent contributions of women to 2D Materials Science.

The CSIC celebrates the awards received by its members

The yearly awards ceremony gathered 100 persons and institutions which received a highlighted award in 2018. The President of CSIC, Rosa Menéndez, handed a diploma and a commemorative pin to all the recognised CSIC members.

Research meets industry at the Graphene 2019 Conference

Starting this morning in Rome, this edition of the Graphene Conference series (June 25-28) will bring together experts on graphene and 2D materials from around Europe, as well as companies interested in exploiting new promising technologies in this field. The ICN2 has a leading role in creating new graphene-based scientific and industrial opportunities. Visit the BIST booth we share with our colleagues from ICFO and IFAE!

Intriguing behaviour of molybdenum diselenide at room temperature

A study recently published on Nano Letters has revealed interesting properties of monolayer molybdenum diselenide (MoSe2), which can open up to spintronic applications of this nanomaterial. A sample with a low concentration of dopants and many crystal defects has shown spin lifetimes of 100ns at room temperature and spin polarization reversal over 60K. Dr Zeila Zanolli, Ramon y Cajal researcher at the ICN2 Theory and Simulation Group, has played a fundamental role in the theoretical interpretation of these results.

The ICN2 celebrates the first Severo Ochoa ICT Workshop: Lavoisier discussion on “Quantum Simulation”

The event, held on 8-9 May, is the first of a series of workshops offering an overview of the different research areas covered by the ICN2 Severo Ochoa Strategic Plan. It was focused on ultrafast dynamics and organised in collaboration with the European centre of excellence MaX, GRR-I Graphene&Co and GDR Graphene&Co. ICREA Prof. Stephan Roche, Group Leader of the ICN2 Theoretical and Computational Nanoscience Group, was the local coordinator of the event.

The Young Academy of Europe is registered as a charity

Dr. Zeila Zanolli is the Treasurer of the Young Academy of Europe (YAE) and she was among the board members that signed the documents in Munich. Registration as a charity establishes the official status of the YAE and enables it to start raising funds and receive donations to keep fostering its active role in influencing scientific policy throughout Europe.

Prof. Pablo Ordejon receives the Narcís Monturiol Award 2018

The award recognises the contributions of the Director of ICN2 to the advancement of Science and Technology in Catalonia. In the ceremony held today at the Palau de la Generalitat, the Narcis Monturiol awards were handed by the President of the Generalitat de Catalunya to nineteen renowned scientists and one institution. This 23rd edition coincides with the 200th anniversary of the birth of this influential engineer born in Figueres.

The INTERSECT Project will accelerate the deployment process of innovative materials and devices

The H2020 European Project Interoperable Material-to-Device simulation box for disruptive electronics (INTERSECT) will drive the uptake of materials modelling software in industry, bridging the gap between academic innovation and industrial novel production. Prof. Pablo Ordejón, Director of the ICN2 and Group Leader of the ICN2 Theory and Simulation Group, is one of the project partners attending the kick-off meeting held in Modena on 4-5 February.

Revealing the mechanisms behind the enhancement of thermal properties of graphene nanofluids

Disperse graphene in a suitable solvent and the resulting nanofluid will have much better thermal properties than the original liquid. Three ICN2 research groups collaborate to describe and explain this effect from the inside out. The results, published in the Royal Society of Chemistry’s Nanoscale, provide a comprehensive analysis that alternately rules out and lends support to different existing theories as to the mechanisms driving the enhanced thermal conductivity and heat exchange found in nanofluids, bringing considerable insight into the field of thermal transport in dynamic systems.

Graphene controls surface magnetism at room temperature

In a refreshing change of perspective, theoretical physicist Dr Zeila Zanolli has looked at the proximity effects of graphene on a magnetic semiconducting substrate, finding it to affect the substrate’s magnetism down to several layers below the surface. Her paper was published on 5 October in Physical Review B. Related work also led her to become one of three recipients of the first MaX Prize for frontier research in computational materials science.

Successful P-Sphere networking meeting

The UAB organised a meeting of researchers involved in the P-Sphere Cofund project to encourage synergies and collaborations. Up to 6 Postdoctoral Researchers from the ICN2 are part of this exciting initiative.

Graphene-based synthetic antiferromagnets and ferrimagnets

A team of researchers from ALBA and the ICN2 have developed novel graphene-based antiferromagnetic multilayer structures featuring robust magnetic properties. These results, published in Nature Communications, demonstrate that single-layer graphene spaced magnetic thin film structures present perpendicular antiferromagnetic coupling together with a number of properties that are well suited for applications.

Could a new metal nanosponge material eliminate energy wastage in computing and mobile devices?

Currently some 40% of the electrical energy used by computers is dissipated as heat. The ICN2’s Theory and Simulation Group, led by CSIC Research Prof. and ICN2 Director Pablo Ordejón, and Prof. Josep Nogués of the Magnetic Nanostructures Group have lent their expertise to a project led by the Universitat Autònoma de Barcelona to develop and understand the properties of a new nanomaterial to address this efficiency issue.

ICN2 at the focus of a new episode of LAB24

TVE offers through its 24h Channel the science dissemination program Lab24. In its latest episode this highly recognised program offers an extensive overview of the research performed at ICN2.

SIESTA selected as one of the most important breakthroughs in physics

The Journal of Physics: Condensed Matter celebrates its 50th anniversary by compiling its 12 most influential articles. Among the selected breakthroughs there is the article presenting SIESTA code. SIESTA is a tool to perform electronic structure calculations and simulations of the dynamics of molecules and solids used all over the world, with Prof. Pablo Ordejón, Director of ICN2, among its authors and original creators.

EXCELLENCE 2016 celebrated the potential of the research developed at UAB Campus

Representatives from the five Centres of Excellence “Severo Ochoa” and the two Units of Excellence “María de Maeztu” located at the UAB Campus shared strategies towards achieving a top level of scientific excellence. The event was held on Monday October 17 in Centre for Research in Agricultural Genomics (CRAG), located at UAB Campus. The event counted on the presence of many other people from the scientific Spanish scene, such as Andreu Mas-Colell and Rolf Tarrach.

EXCELLENCE 2016 will celebrate the potential of the research developed at UAB Campus

Representatives from the five Centres of Excellence “Severo Ochoa” and the two Units of Excellence “María de Maeztu” located in the UAB campus will share strategies towards achieving a top level of scientific excellence. The event will occur on October 17 in Centre for Research in Agricultural Genomics (CRAG), located at UAB Campus. October 14 is the deadline for the online registration. Dr. Carmen Vela, Secretaria de Estado de Investigación, Desarrollo e Innovación, will be attending the event together with other personalities.

ICN2 Open Knowledge Programme is back!

ICN2 has recently announced two consecutive series of lectures of the Open Knowledge Programme. The first one, which started today, offers an overview on nanofabrication processes, tools and facilities available in the UAB Campus. The next one, to be held in November 9, 10 and 11, will consist on a TBtrans and TranSiesta Tutorial. You are welcome to join these transversal educational activities!

ICN2 creates new opportunities at GrapChina 2016

The ICN2 delegation included the Director and a nourished representation of Group leaders involved in different approaches to graphene research and applications. After a series of contacts with Chinese representations, GrapChina becomes a strategic event to develop new contacts with key players such as the China Innovation Alliance of the Graphene Industry (CGIA).

A personal interview with ICN2 Director in La Vanguardia

La Vanguardia newspaper offers an interview with Prof Pablo Ordejón, ICN2 Director, where he confesses his passion for diving and offers some clues about his personality. The headline of the interview expresses his concerns about environmental issues and sustainability: “El desarrollo humano actual es insostenible”.

ICN2 combines science and art in Girona

Fuerzas y Tunel 2016 (September 5-7, 2016), a congress gathering every two years the Spanish community working on scanning probe techniques, and the exhibition Visions of the NanoWorld (until September 29), bring nanoscience and nanotechnology to Girona (Spain). Different dissemination events around the congress offer a didactic and attractive view of the research performed at ICN2 and the nanoscale.

Prof Albert Fert reflects on research, innovation and students

In November 2015 Prof Albert Fert visited ICN2. We had the opportunity to interview him and record his ICN2 Manuel Cardona Lecture entitled "Spin-orbitronics, a new direction for spintronics". Interacting with him is a gift for curious minds. Now you can watch on YouTube both his highly specialised talk and a relaxed interview. We hope you enjoy it!

Dr. Maurizia Palummo discusses novel semiconducting 2D materials for opto-electronics

Dr. Maurizia Palummo offered, on January 21, an ICN2 seminar about Transition metal dichalcogenides. She presented recent results obtained by her team and elucidated the time scale and microscopic origin of light emission in these two-dimensional systems. The speaker was invited by the ICN2 Theory and Simulation Group, led by Dr. Pablo Ordejón.

Prof. Albert Fert visits ICN2 to discuss about Spin-orbitronics

The Nobel Prize awardee and member of the ICN2 Scientific Advisory Board offered on November 11, 2015, a Manuel Cardona Lecture entitled “Spin-orbitronics, a new direction for spintronics”. Afterwards he participated in a tour through the ICN2 involving different Groups and a lively discussion during a friendly lunch.

Prof Konstantin Novoselov offered an ICN2 seminar at the UAB

After visiting the ICN2, Prof Konstantin Novoselov offered on May the 27th a talk at the UAB Science Faculty in the framework of the Manuel Cardona Conferences. Over 300 people attended the event and shared a very interesting presentation by the 2010 Nobel Prize in Physics winner.

ICN2 participates in the inaugural event of the Barcelona’s NOVUM Science Festival

ICREA Research Prof Daniel Maspoch, Group Leader of the ICN2 Supramolecular NanoChemistry & Materials, introduced Dr. Javier Garcia Martinez, director of the Nanotechnology Laboratory at the University of Alacant and cofounder of Rive Technology Inc. (Boston, MA). The event, held on April 15 at the Barcelona City Hall, was the inaugural conference of the NOVUM Program.

Luigi Colombo, from Texas Instruments, has visited ICN2

Within the framework of Manuel Cardona Conferences, Luigi Colombo recently came to the ICN2 to offer a talk about 2D materials growth, invited by Prof Stephan Roche. He also visited some of the laboratories of the institute and he talked to us in an exclusive interview conducted by Sebastian Grinschpun.

ICN2 in the Media: Nanotechnology in the Diari Ara

Diari Ara is an influential Catalan newspaper. It published a double page about nanotechnology at ICN2, covering some of the main activities of the center from basic research to applications in fields such as energy, biosensors or technology. CSIC Prof Pablo Ordejón, ICN2 Director, and CSIC Prof Laura Lechuga, ICN2 Group Leader, were interviewed and members of the Institute were recruited for the pictures.

Dr. Nicholas Bristowe presented his research on novel multiferroics in an ICN2 Seminar

Dr. Nicholas Bristowe has got a strong background in perovskyte materials and is now Research Fellow at the Department of Materials of the Imperial College London (UK). He was introduced by Dr. José Miguel Alonso Pruneda before exploring improper ferroelectricity in two different perovskite superlattice systems using first principles calculations and a symmetry mode analysis.

Clara de la Torre visits ICN2 after an invited talk at the Campus UAB

The Director of Research and Innovation Directorate, DG Research & Innovation offered today a talk at the Centro Nacional de Microelectrónica (CNM-CSIC) about Key Enabling Technolohies (KETs) and the future of European Research. Her visit to the Campus UAB, invited by CSIC, included a tour through ICMAB-CSIC and ICN2.

The Institut Catala de Nanociencia i Nanotecnologia (ICN2) has been accredited as a Severo Ochoa Center of Excellence

This prestigious recognition will give the Institute one million Euros per year for the next four years. Severo Ochoa resources will be used to promote nanoscale devices to solve social challenges in biological, energy, and information systems. Four other Spanish centers will receive this award along with ICN2, placing them on the list of the most prominent research centers in Spain.

ICN2 at NanoSpain 2014

ICN2 is participating in NanoSpain 2014, the leading nanoscience and nanotechnology event in Spain. The conference, from March 11th through the 14th in Madrid, aims to share a broad range of current research, promote interdisciplinary discussion, and link researchers and industries.

Professor Pablo Ordejón named Director of ICN and of ICN2

The ICN Board of Trustees has just named theoretical physicist Dr Pablo Ordejón as Director of ICN and of the new Catalan Institute of Nanoscience and Nanotechnology (ICN2).

Professor Ordejón, selected among an international pool of candidates, leads the Theory and Simulation research group at CIN2 and recently served as Vice-director of CIN2.