Novel Methods for Electronic Structure Calculations.


  • 1 Program: see the program with the days and time of each talk (click here).
  • 2Registration: all attenders (also the speakers) must register in the workshop (click here).
  • 3Latest news: First Announcement (click here).


Dear friends and colleagues, again this year as we have done every odd year since 2005 we are organizing the Workshop on Novel Methods for Electronic Structure Calculations, this time will be their 6th edition.
The workshop will be dedicated to providing an up to date with the different mechanisms of calculation on materials, as well as the study of different materials.
In general, during the workshop an intense exchange is targeted between speakers and participants.
Always the relaxed atmosphere that has been generated at the meeting has allowed communication between speakers and participants, generating ideas for new lines of work, participation in projects, etc.
As in the past it will be a great pleasure that you can participate in the workshop and a great joy that we can meet again or visit us first time.
The workhsop will be held in the city of La Plata (Argentina), in the Department of Electrical Engineering, Faculty of Engineering of the National University of La Plata, between days 12th and 14th November. We ask that you please register on the workshop through this page, it will take two minutes (registration form). If you have any questions please find the "Contacts" tab in this page, where you can make the questions you want.
La Plata is a small city, so do not have too many hotels, we suggest that you make reservations in advance.

Dr. Eitel Peltzer y Blancá & Dr. L. Errico

+ Info

See the places where to stay in La Plata.

(read more)


Find the place of the Workshop.

Go to Maps


An excursion along Bain paths of the transition metal elements

The concept of the Bain path will be introduced with focus on its importance for the description of epitaxial films. Based on the results of density-functional calculations, predictions on three related subjects will be presented... (read more)


Simulation of intrinsic defects in CdTe: interplay of size effects and gap error

The quantum states and thermodynamical properties of intrinsic defects in CdTe are studied by means of density functional theory calculations. It is shown that supercell size effects are particularly strong for some defects... (read more)


Bringing DFT codes back to the testbench: what did we learn?

Density-Functional theory codes are being used increasingly more often for materials engineering applications. As good engineering practice, materials engineers need to know the error bar on DFT predictions... (read more)


Theoretical spectroscopy of novel functional materials: Concepts and challenges

Ab initio spectroscopy is a powerful combination of quantum-based theories and computer simulations, covering a wide range of theoretical and computational methods which go beyond density-functional theory by incorporating many-body effects and interactions showing up in the excited state... (read more)


Electronic Structure of Single Molecule Diodes

Looking for single molecule electronic devices, we have investigated the charge transport properties of individual tetra-phenylporphyrin molecules on different substrates by ultrahigh-vacuum scanning tunneling microscopy and spectroscopy and by first-principles calculations... (read more)


First-principles approach to the study of the electric conductivity in TeO2-based glasses



Thermodynamics and physical properties in iron aluminides

Physical properties of materials are always defined in situations where mass, momentum or energy transport takes place in the system, i.e. necessarily outside thermodynamical equilibrium... (read more)


Ferroelectricity and isotope effects in one-dimensional H-bonded KDP crystals from first principles

We studied the microscopic mechanism of the paraelectric-ferroelectric (PE-FE) phase transition
of the one-dimensional FE compound CsH2PO4 (CDP) by means of first-principles electronic structure calculations.... (read more)


Improvements in numerical techniques for the calculation of the electronic structure of correlated materials

One of the most widely used techniques currently used for the calculation of the electronic structure and other physical properties of correlated systems is the DMFT (Dynamical Mean Field Theory),... (read more)


Ab-initio melting curve of silica at ultra-high pressure: implications for gas giants and super-earths

Silicon and oxygen are among the most abundant rock-forming elements. Their bonding gives rise to silica, SiO2, one of the most extensively studied materials in condensed matter physics, chemistry, engineering and planetary sciences,... (read more)


Some general aspects on Defect Induced Magnetism in Solids: experimental difficulties and theoretical hints

The influence of defects, like vacancies and non-magnetic ions can trigger magnetic order at room temperature in nominally non-magnetic materials... (read more)


A quantum monte carlo study of NaK molecule

Photoasocitation or magnetoasociation allows alkaline dimers formation at very low temperatures. Thanks for their dipole moment, those molecules can be applied in quantum computing or sensors... (read more)


Theoretical studies of the adsorption of CH4 on Ni-CeO2 systems: Evidence of a strong metal-support interaction

Natural gas is one of the cheapest sources of energy available on the planet. Methane can be used directly for the production of heat and/or electricity or it can be used for the production of syngas... (read more)