Conference Report: BIOMOLECTRO (BioMolecular Electronics) CECAM-PSI-K conference

(BioMolecular Electronics)

CECAM-PSI-K conference, Madrid, 27th -31st August 2018

Organizers: Linda A. Zotti, Juan Carlos Cuevas, Rubén Pérez

Venue: Universidad Autónoma de Madrid, Spain

Sponsors: PSI_K & CECAM (83%), Universidad Autónoma de Madrid (11%), IFIMAC (5%) and Catedra UAM-Fujitsu (2.5%)

BIOMOLECTRO was a very exciting event which took place this summer in Madrid. The aim of the conference was to bring together theoreticians and experimentalists working on the subject of electron transport through biomolecules such as proteins, peptides or DNA, as well as through bio-inspired devices and systems like bacterial nanowires. The conference was very successful, joining many world-leading scientists and proving that the field of biomolecular electronics is most certainly flourishing. This is thanks to the plethora of rich physical and chemical properties biomolecules have to offer (such as redox and optical functionalities as well as specific chemical recognition and self-assembly ) and to their potential to be employed in nanoscale devices.

The key merit of this conference was the unique joining of researchers from the fields of electron transport in molecular electronics, electron transfer in biology, and biosensors, and gathering their varied expertise and knowledge to produce many new ideas and directions. Please see below for the list of speakers and titles of their talks as well as the abstract book. Continue reading Conference Report: BIOMOLECTRO (BioMolecular Electronics) CECAM-PSI-K conference


July 10, 2017 to July 21, 2017
Abdus Salam International Centre for Theoretical Pysics, Trieste

LIST OF PARTICIPANTS (reference code or initiative in parentheses)
Volker Blum (ELSI), Viktor Yu (ELSI), William Huhn (ELSI), David Lopez (Siesta), Yann Pouillon (Abinit), Micael Oliveira (Octopus & Abinit), Fabiano Corsetti (Siesta & Onetep), Paolo Giannozzi (QE), Anoop Chandran (QE), Pietro Delugas (QE), Ivan Carnimeo (QE), Emine Kucukbenli (QE), Layla Martin-Samos (QE), Stefano de Gironcoli (QE), Ivan Girotto (QE).

First Two Days: round table presentations and discussions focusing on an analysis of the available ESL “utility tools” and on opportunities for code reuse.
From Day Three: daily morning update of the work done and planning the activity for the day. Coding sessions.

In the past several decades Electronic Structure methods have mostly been developed in self contained monolithic software distributions implementing a variety of features. Currently most of these large codes contain routines with overlapping functionality and make use of non-standard data formats due to historical reasons, and as the state of the art in theory and computer hardware progresses, the complexity of these codes continue to grow separately, in a way that reduces their inter-operability with each new version. Continue reading ELECTRONIC STRUCTURE LIBRARY CODING WORKSHOP: DRIVERS

8th School and Workshop on Time-Dependent Density-Functional Theory: Prospects and Applications

August 20th-31st, 2018
Benasque Center for Science “Pedro Pascual”, Benasque, Spain

Organizers: Angel Rubio, Eberhard K. U. Gross, Miguel A. L. Marques, Neepa Maitra, Alberto Castro

There are many alternative schemes to approach the time-dependent, out-of-equilibrium, many-electron problem. Time-dependent density-functional theory (TDDFT) has a significant “market share” due to the same reasons that make conventional ground state density-functional theory (DFT) a successful scheme: the fairly good predictive power at a moderate computational cost. As a consequence, its use has quickly grown, and its reliability for many purposes has been sanctioned by many applications and benchmarks over the years. As the computational resources increase, however, various alternatives such as advanced post-Hartree Fock multi-configuration schemes or many-body perturbation theory techniques can be applied to larger systems, and may provide more precise results. Newer and more intriguing possibilities, such as the direct solution of the many-electron Schrödinger equation with quantum computers, and the use of machine learning techniques for the prediction of many properties, appear also in the horizon. It is therefore necessary to review the capabilities and perspectives of TDDFT. This is the main goal of the Workshop, and of the School that we organized immediately before the Workshop.

This School+Workshop event is in fact a new iteration of a series dedicated to TDDFT, that started in 2004. It takes place every two years, a periodicity that we feel that is adequate to follow the advances in the topic. However, it always takes place in Europe, and there was a strong demand for a similar event taking place in the US, due to the difficulties in the travel, specially for students and young researchers. Fortunately, the demand was met in the last year by a similar event (a school on TDDFT followed by a workshop on first principles approaches to the electronic excited states problem) that took place in Telluride, Colorado. Part of the organizers of this event were also present in Benasque, and the goal is to periodically repeat the US event, also every two years if possible. It should be noted, also, that a similar event is being planned in Asia (Tsukuba, Japan), by Prof. K. Yabana.

You can read the full workshop report here.

Photoinduced Processes in Embedded Systems (PPES)

Organizers: Claudia Filippi (University of Twente, The Netherlands),  Filippo Lipparini (University of Pisa, Italy), Benedetta Mennucci (University of Pisa, Italy)

The scientific aim of the Psi-k workshop “Photoinduced Processes in Embedded Systems” was to bring together researchers from the physics, chemistry, and biophysics communities working on the computational study of photo-physical processes in complex systems. Modelling such phenomena is challenging since they involve very different space and time scales, from the extremely fast, localized absorption of light to the collective, slow motions of the environment.

The workshop has focused on some of the most recent theoretical and algorithmic developments in the field such as:

  • DFT embedding for excited states
  • Hybrid QM/Classical approaches
  • Highly-correlated methods for excited-state dynamics
  • TDDFT outside the Franck-Condon region
  • Non-adiabatic dynamics

These methodological aspects have been framed in the context of realistic applications to materials and biosystems such as:

  • Natural photosynthetic systems
  • Photo-induced signal transduction in bio-systems
  • Bio-mimetic light-driven molecular devices
  • Photo-induced charge propagation in solar-energy devices

You can read the full workshop report here.

Emergence of surface and interface structure from friction, fracture and deformation

The workshop on Emergence of surface and interface structure from friction, fracture and deformation , held at CECAM HQ in Lausanne from 24-27th July 2018, considered the topographic, morphological and chemical structure of surfaces and interfaces that arises from mechanical processes and how this structure affect the mechanical behaviour of materials but cannot typically be systematically controlled. As well as Psi-k, the workshop received support from CECAM, the DFG and EPSRC.

You can read the full workshop report here.

8th International ABINIT Developer Workshop

Initiated in 2002, the series of ABINIT developer workshops are organized every two years (Louvain-la-Neuve 2002, Paris 2004, Liège 2007, Autrans 2009, Han-sur-Lesse 2011, Dinard 2013, Liège 2015) and plays an important role in the life of the ABINIT community. It is the occasion for the most active ABINIT developers — as well as a few expert users — and selected invitees, to gather and exchange information, and present recent developments. The future of ABINIT is also discussed, and recommendations are issued.

The workshop in Fréjus followed the spirit of preceding workshops and was particularly fruitful. This year, the number of participants reached 39 people. Workshop program, abstract and oral presentations (pdf) are permanently available on the website of the conference ( linked from
ABINIT website.

You can read the full workshop report here.