Post Doctoral Fellow

Research group: Condensed Matter

Research interests:

I studied Physics at the University of Zaragoza where I obtained my PhD in 2020. During my PhD I worked on the search of a new route to improve the exchange and correlation functionals in Density Functional Theory; the testing, development and implementation of numerical methods for Time Dependent Density Functional Theory (TDDFT) and hybrid classical-quantum systems in Molecular Dynamics; and an application of Optimal Control Theory combined with TDDFT to find laser pulses (subjected to certain restrictions) that drive small clusters of atoms towards their Coulomb explosion.

My current research is concerned with the application of ab-initio techniques to the study of solid state physics, more concretely the research of phonons and how the excitation of certain phononic modes can affect the symmetry of a crystal.

Publication list: 

- Gómez Pueyo, A., Budagosky M., J. A., and Castro, A. (2016). Optimal control with nonadiabatic molecular dynamics: Application to the Coulomb explosion of sodium clusters. Physical Review A, 94:063421.

- Gómez Pueyo, A., Marques, M. A. L., Rubio, A., and Castro, A. (2018). Propagatorsfor the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commutator Free Magnus Methods. Journal of Chemical Theory and Computation, 14(6):3040–3052.

- Gómez Pueyo, A. and Castro, A. (2018). About the relation of electron–electron inter-action potentials with exchange and correlation functionals. The European Physical Journal B, 91(6):1420.

- Gómez Pueyo, A., Blanes, S., and Castro, A. (2020). Propagators for Quantum-Classical Models: Commutator-Free Magnus Methods. Journal of Chemical Theory and Computation, 16:1420-1430.

Link to full publication list:

PhD Thesis: Thesis: “Computational and Theoretical Developements for (Time Dependent) Density Functional Theory” supervised by Dr. Alberto Castro, defended the 10 of July of 2020 in the University of Zaragoza


Phone number +33(0) 1 69 33 42 98
Address CPHT, Ecole Polytechnique, 91128 Palaiseau cedex, France
Office 'Aile 0', office 1016