Overview
Lowscaling MBPT algorithms
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Currently, I am a postdoctoral researcher at the TU Dresden, in the LargeScale Theoretical Spectroscopy Emmy Noether group (LSTS) of Dr. Dorothea Golze, and a developer of the FHIaims software package. As such, I advance highperformance theoretical methods for corelevel spectroscopy that are suitable for the new generation of exascale supercomputers. More specifically, I design lowscaling GWbased algorithms for the prediction of XPS and XAS spectra. These methods are implemented in FHIaims and in the GreenX library of the NOMAD CoE. Here is an introductory GW talk I have given in our research group, and a recent poster of my work.
Massively parallel quantum Monte Carlo algorithms
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I did my first postdoc within the TREX CoE, at the Computational Chemical Physics (CCP) group of the University of Twente. This European project aimed at developing opensource, highperformance quantum chemistry software tailored to the emerging exascale architectures. As a member of Prof. Claudia Filippi's group, I contribute to the CornellHolland Abinitio Materials Package (CHAMP). During my time in the project, I have employed innovative programming techniques like the Implicit Reference to Parameters method (IRP). Here is a QMC lecture I have imparted to the master students of M19 (MRBO02) at the TU Dresden.
Nuclear quantum dynamics and tensor decomposition algorithms
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I obtained my PhD in physics at the University of Lille, under the supervision of Prof. Daniel Peláez. The subject of my thesis was the development and application of optimization and tensor decomposition algorithms for representing potential energy surfaces. The later were employed in nuclear quantum dynamics calculations with the Multiconfiguration Timedependent Hartree (MCTDH) method. I have also prepared an introductory MCTDH talk for the CCP group at the University of Twente.
Publications

PanadésBarrueta, R. L. Nadoveza, N., Gatti, F., and Peláez D. (2023). On the sumofproducts
to productofsums transformation between analytical lowrank approximations in finite basis representation,
The European Physical Journal Special Topics, 18.

PanadésBarrueta, R. L. and Golze, D. (2023). Accelerating corelevel GW calculations by combining the contour deformation
approach with the analytic continuation of W,
Journal of Chemical Theory and Computation 19 (16), 5450–5464
(arXiv:2305.15955).

Nadoveza, N., PanadésBarrueta, R. L., Shi, L., Gatti, F., and Peláez D. (2023). Analytical highdimensional operators
in canonical polyadic finite basis representation (CPFBR),
The Journal of Chemical Physics, 158, 114109.

Shepard, S., PanadésBarrueta, R. L., Moroni, S., Scemama A., and Filippi, C. (2022). Double excitation
energies from quantum Monte Carlo using statespecific energy optimization,
Journal of Chemical Theory and Computation, 18, 11, 6722–6731
(arXiv:2207.12160).
 PanadésBarrueta, R. L. and Peláez, D. (2020). LowRank SumofProducts FiniteBasisRepresentation (SOPFBR) of Potential Energy Surfaces,
The Journal of Chemical Physics, 153, 234110.

PanadésBarrueta, R. L., MartínezNúñez, E., & Peláez, D. (2019). Specific Reaction Parameter Multigrid POTFIT (SRPMGPF): Automatic Generation of SumofProducts Form
Potential Energy Surfaces for Quantum Dynamical Calculations,
Frontiers in Chemistry, 7, 576.
Included in the book Application of Optimization Algorithms in Chemistry.

PanadésBarrueta, R. L., RubayoSoneira, J., Monnerville, M., Larregaray, P., Dayou, F.,
and RiveroSantamaría, 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), 102117.
Doctoral dissertation
Full quantum simulations of the interaction between atmospheric molecules and model soot particles,
PanadésBarrueta, R. L. (2020).
University of Lille,
theses.fr.