Lecturers CTTC School 2016

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General theoretical update

Eduard Matito

Donostia International Physics Center (DIPC) and UPV/EHU. http://ematito.webs.com

Dr. Eduard Matito (PhD, Univ. Girona, 2006) is a researcher at Ikerbasque, the Basque Science Foundation (Spain), hosted by the Donostia International Physics Center (DIPC). His group consists of four PhD students and a postdoc working on method development (DFT, DMFT, high-order density matrices and exactly solvable models), chemical bonding analysis and aromaticity. He was finalist at the European Young Chemist Award (EYCA2014) and of Marcial Moreno Mañas Lectureship (2014). He has published 66 papers that have received more than 1,600 citations (H=22).

Andreas Savin

Univ. Pierre et Marie Curie http://www.lct.jussieu.fr/pagesperso/savin/

Andreas Savin is an emeritus researcher at the CNRS (France). He started working in quantum chemistry with semi-empirical methods, writing a book on the subject in 1980 (in Romanian, together with S. Moldoveanu). He received his Ph. D. from the University of Stuttgart (Germany) in 1983 (supervisors Heinzwerner Preuss and Hermann Stoll), with a work on pseudopotentials and density -functional theory, a field he remained faithful to for the rest of his career. He continued with positions at the University of Stuttgart, receiving his habilitation in 1989, showing how it is possible to couple density functional theory with many-body wavefunction calculations using natural orbitals. He then concentrated on the interpretation of the chemical bond as a bridge between experimental and computational chemistry (mainly using the electron localization function).In 1993 he moved to Paris,taking up a CNRS position allowing much freedom in research. He returned to investigating methods for using density functionals with any type of wave function, and proposed this time to use range-separation. His research interests continue to include fundamental problems and aspects of density functional theory and the interpretation of the chemical bond (now using maximum probability domains). Most recently his research interests have extended to other fields, such as ensuring a scientific content when dealing with large amounts of data.

Tomás Rocha

Univ. Autónoma de México http://www.iquimica.unam.mx/index.php/departamentosiq-alias/fisicoquimicaiq-alias/93-departamentos/fisicoquimicaiq-alias/189-investigadorocha-alias

Tomás Rocha Rinza got his Ph.D. at the National Autonomous University of Mexico (UNAM), working in aromatic non-covalent interactions in ground and excited states. Later on, he did a postdoctoral stay at the University of Aarhus, where he applied TDDFT and linear response coupled cluster theory to the study of photoactive proteins. Currently he is an associated professor at UNAM, where he uses quantum chemical topology techniques to the analysis of hydrogen-bonded clusters.

José L. Gázquez

Universidad Autónoma Metropolitana-Iztapalapa

José L. Gázquez obtained his Ph. D. in Chemistry in The Johns Hopkins University in 1976. He worked under the direction of Prof. Robert G. Parr and Prof. Harris J. Silverstone. He was appointed as professor at the Facultad de Química of the Universidad Nacional Autónoma de México from 1976 until 1982, and then he moved to the Departamento de Química of the Universidad Autónoma Metropolitana-Iztapalapa, where he has been up to now. In 2009 he was named Distinguished Professor. His research has been focused in the development of non-empirical exchange-correlation energy functionals and in the study of density functional theory of chemical reactivity.

Development

Paul Ayers

McMaster Univ.

CV Summary

Cyrus Umrigar

Cornell Univ. http://pages.physics.cornell.edu/~cyrus/

Umrigar’s research is in the area of accurate electronic structure algorithms for correlated electronic systems.The main focus is on developing quantum Monte Carlo (QMC) methods to make them more accurate and more efficient. He is particularly known for developing highly efficient algorithms for optimizing many-body wave functions for use in diffusion Monte Carlo calculations and for shedding light on the exact exchange- correlation potential, which plays a central role in density functional theory. Recently, he has developed the semistochastic quantum Monte Carlo method that combines some of the advantages of exact diagonalization and other quantum Monte Carlo methods. Applications that he has worked on include energetics of molecules, defects in solids, phase transitions in solids, excited states, localization in quantum dots and wires and the zigzag phase transition in quantum wires.

Peter Gill

Finite Uniform Electron Gases

Austr. Nat. Univ. https://rsc.anu.edu.au/~pgill/

Prof. Gill obtained his PhD at the Australian National University in 1988 and then did a postdoc with Prof John Pople (1998 Nobel Prize for Chemistry). His research group develops new methods to solve the Schrödinger equation for molecules, and then implements those within a software package, Q-Chem, that is used by researchers around the world. He has published 180 papers that have received more than 10,000 citations. He was awarded the 1999 Dirac Medal and the 2011 Schrödinger Medal of the World Association of Theoretical and Computational Chemists (WATOC). In 2017, he will become the President of WATOC.

Miquel Huix-Rotllant

Université Aix-Marseille http://icr-amu.cnrs.fr/ct/mhuix-rotllant

Graduate in Chemistry (University of Girona, 2006), Master in Theoretical Chemistry (University Rovira i Virgili, 2008) and PhD in Theoretical Chemistry (University of Grenoble, 2011). After the PhD, I joined as post-doctoral researcher in Aix-Marseille University, CEA-Saclay and Goethe University Frankfurt. Since 2015, I am CNRS researcher at Aix-Marseille University. My research focuses on the treatment of excited states of complex molecular systems, from the development of new electronic structure models based on time-dependent density-functional theory to the application of full quantum wavepacket dynamics to proteins or organic photovoltaic materials.

Materials

Carlos Cárdenas

Universidad de Chile http://tayrona.ciencias.uchile.cl

I Graduated in Mechanical Engineering in 2003 and got my Ph. D. in Science in 2007. I am currently an assistant professor in the Department of Physics of the University of Chile. My current research focuses in: i) giving a pseudo-formal framework to concepts in chemistry, such as reactivity and bonding, ii) dynamics of small molecules and clusters and iii) development of tools to navigate the "chemical space".

Varinia Bernales

University of Minnesota

Dr. Varinia Bernales obtained his PhD at the university of Chile in 2014. She is a postdoctoral associate at the University of Minnesota in Laura Gagliardi’s research group and a member of two prestigious Energy Frontier Research Centers (EFRC): Inorganometallic Catalyst Design Center, where she is a scientific coordinator and Materials Science of Actinides. She also participates as a member of the EFRC Newsletter editorial board. Her current research focuses on mechanistic studies and catalytic activity of metals deposited on metal-organic frameworks using electronic structure theory and computational simulations of actinides complexes in aqueous solutions.

Juan E. Peralta

Central Michigan University

I obtained my PhD in physics from the University of Buenos Aires, Argentina, (advisor: R. H. Contreras) in 2002, then I worked a postdoctoral researcher at Rice university, US, for 2002-2007 (advisor: G. E. Scuseria). I am currently a professor of physics at Central Michigan University (CMU), US, since 2007. I worked on electronic structure methods related to the calculation of NMR papameters, relativistic effects, and applications to carbon and related nanostructures. Currently, I work on magnetic properties and magnetic phenomena in molecuar complexes and nano-sized systems. I published about 70 papers which received more than 3000 citations. I recieved the IBM-Lowdin fellowship award for postdoctoral associates (2005), the CMU Provost's award for research (2009) and the CMU Presidet's award for research (2015).

Chemical Bonding

Marco García-Revilla

Univ. Guanajuato https://www.researchgate.net/profile/Marco_Garcia-Revilla

Associated Professor and Head of the Supercomputing Laboratory UGTO-CONACYT. Departamento de Química de la División de Ciencias Naturales y Exactas, Campus Guanajuato. Universidad de Guanajuato. He is a National Researcher level I. Sistema Nacional de Investigadores-Consejo Nacional de Ciencia y Tecnología specialized in Theoretical and Computational Chemistry.

Ángel Martín Pendás

Oviedo Univ. http://www.uniovi.es/en/-/martin-pendas-angel

Ángel Martín Pendás was born in Madrid in 1965, getting a bachelor in Chemistry by the University of Oviedo in 1988, and a Ph.D. in theoretical chemistry by the same university in 1992. He is now a full professor of Chemical Physics at the Univ. of Oviedo. His research interests cover the simulation of solids at high pressure and the development of new techniques in quantum chemical topology.

Eloy Ramos-Cordoba

University of California, Berkeley https://eloyramoscordoba.wordpress.com/

Dr. Eloy Ramos-Cordoba graduated in Chemistry in 2008 at the University of Girona and obtained his PhD from the same university in 2014. In 2015 he joined the Donostia International Physics Center as a postdoctoral researcher. He was awarded a Marie Sklodowska-Curie International Outgoing fellowship (Horizon 2020) by the European Commission for a postdoctoral position at the University of California, Berkeley where he is currently working on the development of new excited state methods, and the study of charge-transfer and fragmentation processes in small clusters.

Pedro Salvador

Universitat de Girona https://www.researchgate.net/profile/Pedro_Salvador

Graduate in Chemistry (July 1997) and PhD in Chemistry (December 2001) from the University of Girona. I am currently Associate Professor (since 09/2006) of the Department of Chemistry at the University of Girona. I also belong to the Institute of Computational Chemistry and Catalysis (IQCC) My research is focused in the field of Theoretical and Computational Chemistry, particularly on the design and implementation of new tools for wave function analysis. During my Ph.D period I worked in the field of intermolecular interactions and methods for basis set superposition error correction. Part of the methodology was incorporated to Gaussian 98revA11 and later revision (Gaussian03 and Gaussian09), of which I am co-author.