Full Name: Ion Mitxelena

Date of birth: 12/20/1992

Position: PhD Student


Contact Details:

Address: Kimika Fakultatea, Euskal Herriko Unibertsitatea

PK 1072, 20080 Donostia, Spain

E-mail (personal): ifrentzua@gmail.com  (academic)  ion.mitxelena@ehu.eus


 

Education

2010-2014: Graduated in Physics by the university of Basque Country (UPV-EHU), mention on physics of the condensed matter (2010-2014).2014: Grade thesis on “Traffic simulations using CA models, jams in the campus of UPV-EHU”. Simulacion-del-trafico–de-entrada-al-campus-leioa-erandio-analisis-y-solucion-de-los-atascos

It was applied improving the traffic in a 33%.Tráfico en la UPV EHU


2014-2016: European Master on Theoretical Chemistry and Computational Modelling (https://emtccm.qui.uam.es/).
2016: Master thesis on “Molecular Electrostatic Moments Using NOFT”, director: Mario Piris (http://www.ehu.eus/chemistry/theory/1_group/prof-mario-piris/#more-508).

2016: PhD student. Grant of the University of the Basque Country (UPV-EHU). Dr.: Mario Piris. Title: Development and applications of the NOFT.


 

Conferences and Workshops

  • ZCAM, European School on Molecular Excited States, Zaragoza (Spain), 2015.
  • ZCAM, EMTCCM School on Theoretical Solid State, Zaragoza (Spain), 2015.
  • “Molecular electric moments in Natural Orbital Functional Theory”. 5th TCCM Workshop, Castellón de la Plana (Spain), 27 June 2016. Oral Communication(talk_mitxelena_espa).
  • ESPA, Castellón de la Plana (Spain), June 2016. Poster(poster_mitxelena).
  • “Analytic gradients for Natural Orbital Functional Theory” – Transborder Theoretical Chemistry Days, 9-10 November 2016, Bayonne (France). Invited talk.
  • “Analytic derivative methods for Natural Orbital Functional Theory” – 1st International Vigo Meeting on Advanced Computational Chemistry, 1-2 June 2017, Vigo (Spain). Invited talk.
  • Summer school: “European School on Quantum Chemistry” – Palermo (Italy) September 10-23, 2017.
  • “New Challenges in Reduced Density Matrix Functional Theory” – Lausanne (Switzerland) September 26-29, 2017. Invited talk.

Research Intership

  • Department of Chemistry and Biology at Florida State University (USA). Prof Eugene DePrince. Three months. 2017

 

Publications List

  •    I. Mitxelena, M. Piris, “Molecular Electric Moments calculated by using Natural Orbital Functional Theory”, http://dx.doi.org/10.1063/1.4951685
  • I. Mitxelena, M. Piris, “Analytic gradients for Natural Orbital Functional Theory”, https://arxiv.org/abs/1612.04673, or http://aip.scitation.org/doi/10.1063/1.4973271
  • I. Mitxelena, M. Piris, M. Rodríguez-Mayorga; “On the performance of Natural Orbital Functional Approximations in Hubbard Model”, J. Phys. Cond. Matter 29, 42, 425602 (2017)