Lecturers CTTC School 2016

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General theoretical update

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".

Eduard Matito

Universidad País Vasco

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Andreas Savin

Univ. Pierre et Marie Curie

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Tomás Rocha

Univ. Autónoma de México

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Development

Paul Ayers

McMaster Univ.

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Cyrus Umrigar

Cornell Univ. 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. Umrigar’s publications have received 6000 citations and he has an h-index of 40.

Synergistic Activities

1. Member at Large, APS, Division of Computational Physics (DCOMP) executive committee, March 2006-2009.

2. Organizer of various research and education workshops and summer/winter schools, e.g., at the Centre Europeen des Calcul Atomiques et Moleculaires (CECAM), Going beyond the local density approximation in physics and chemistry, Lyon, France in 1996 with Ulf von Barth and Andreas Savin; the NATO Advanced Study Institute on Quantum Monte Carlo Methods in Physics and Chemistry with Peter Nightingale in 1998; the International Center for Theoretical Physics, Trieste in 2008. Invited to lecture at summer schools, including those at the Institute for Theoretical Physics in Trieste, the Scuola Normale Superior ́e in Pisa, the University of Illinois, Urbana-Champaign, CAMD summer school on Electronic Structure Theory and Materials Design, Lyngby, Denmark, 2008, Recent Trends in Computational Chemistry and Physics, Kolkata, India, Jan, 2009.

3. Served on the program committee for the annual Recent Developments in Electronic Structure Methods workshop since 1990 and was one of the local organizers of the workshop at Cornell University in 1991, 1997 and 2005.

4. Served on proposal review panel for NSF, DOE; referee for various journals and various international granting agencies.

5. Principal author of the VMC and DMC program, Cornell-Holland Abinitio Materials Package (CHAMP), and, the semistochastic quantum Monte Carlo program, SQMC.

6. Visiting professor at the University of California, Santa Barbara and at the University of Paris, Jussieu.

Honors Fellow of the American Physical Society, M. N. Saha Memorial Lecturer.

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

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

Perla Balbuena

Texas A&M University

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Varinia Bernales

Minesotta U.

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Juan Peralta

Central Michigan Univ.

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Jorge Seminario

Texas A&M University

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Chemical Bonding

Marco García-Revilla

Univ. Guanajuato

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.

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

Berkeley Univ.

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Pedro Salvador

Universitat de Girona

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.