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 |
2016-2017 | MSc in Physics, University of Lille, France Thesis title: Towards a quantum dynamical description of the photodissociation of Cl_{2} 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
- 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. -
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. -
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). |