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Dr. Ramon Lorenzo Panades Barrueta

Dr. Ramón L. Panadés-Barrueta Ramón L. Panadés-Barrueta
University of Twente
Faculty of Science and Technology

Carre building, CR 4033
P.O. Box 217
7500 AE Enschede
The Netherlands
Phone: +31-53-489-7830



I am a postdoctoral researcher within the TREX Project. In this European Center of Excellence, we aim at developing open-source high-performance quantum chemistry software, which will be tailored to the emerging exascale architectures. State-of-the-art quantum Monte Carlo algorithms will be used for this purpose, since these methods are particularly well suited for massive parallelism. As a member of Prof. Claudia Filippi's group, I work in the development and application of the Cornell-Holland Ab-initio Materials Package (CHAMP).


Formerly, I was part of Prof. Daniel Peláez's group, where I worked in the development and application of optimization and tensor decomposition algorithms for obtaining Potential Energy Surfaces, that are used in Nuclear Quantum Dynamics calculations with the Multiconfiguration Time-dependent Hartree (MCTDH) method. Below you can find an overview of my CV, the complete version can be found here.


Education

2017-2020 PhD in Physics, University of Lille, France
Thesis title: Full quantum simulations of the interaction between atmospheric molecules and model soot particles (available at theses.fr) Supervisor: Prof. Dr. Daniel Peláez-Ruiz
2016-2017 MSc in Physics, University of Lille, France
Thesis title: Towards a quantum dynamical description of the photodissociation of Cl2 molecule adsorbed on ice
Supervisors: Prof. Dr. Daniel Peláez-Ruiz and Prof. Dr. Maurice Monnerville
2011-2016 BSc in Radiochemistry, University of Havana, Higher Institute of Technologies and Applied Sciences (InSTEC), Cuba
Thesis title: Mean Potential Phase Space Theory study of the Si(3P) + OH(X2Π) → SiO(X1Σ+) + H(2S) reaction
Supervisor: Dr. Alejandro Rivero-Santamaría

Publications

  1. Panadés-Barrueta, R. L. and Peláez, D. (2020) Low-Rank Sum-of-Products Finite-Basis-Representation (SOP-FBR) of Potential Energy Surfaces, The Journal of Chemical Physics, 153, 234110.
  2. Panadés-Barrueta, R. L., Martínez-Núñez, E., & Peláez, D. (2019) Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations,
    Frontiers in Chemistry, 7, 576. Included in the book Application of Optimization Algorithms in Chemistry.
  3. Panadés-Barrueta, R. L., Rubayo-Soneira, J., Monnerville, M., Larregaray, P., Dayou, F., and Rivero-Santamaría, A. (2016) Mean Potential Phase Space Theory study of the Si(3P) + OH(X2Π) → SiO(X1Σ+) + H(2S) reaction,
    Revista Cubana de Física, 33(2), 102-117.

Seminars and conference talks

August 2020 On the automatic computation of global (intermolecular) potential energy surfaces for quantum dynamical simulations,
Symposium and Summer School on Physics of Ionized Gases. Šabac, Serbia (Invited speaker).
February 2020 Automatic computation of global (intermolecular) potential energy surfaces for (non) covalently bound systems,
Journée Chimie Théorique et Simulation Moléculaire IdF/Nord. Chimie ParisTech. Paris, France (Contributed talk).