Publications (2022)

Internal rotation analysis of the microwave and millimeter wave spectra of fluoral (CF3CHO)

Authors: Bermudez, C.; Motiyenko, R. A.; Cabezas, C.; Ilyushin, V. V.; Margules, L.; Endo, Y.; Guillemin, J. C.


Publication date: 2022/06/05

DOI: 10.1016/j.saa.2022.121071

Abstract: The rotational spectrum (4-40 GHz and 50-330 GHz) has been measured and analyzed for trifluoroacetaldehyde, also known as fluoral (CF3CHO), which is one of the degradation products of the fluorinated contaminants emitted into the atmosphere. The complexity of the spectroscopic analysis of this molecule arises from the strong coupling between the internal rotation motion of CF3 group and the […]

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Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study

Authors: Yanes-Rodriguez, Raquel; Cabrera-Ramirez, Adriana; Prosmiti, Rita


Publication date: 2022/06/01

DOI: 10.1039/d2cp00701k

Abstract: The dynamics of the formation of a specific clathrate hydrate as well as its thermodynamic transitions depend on the interactions between the trapped molecules and the host water lattice. The molecular-level understanding of the different underlying processes benefits not only the description of the properties of the system, but also allows the development of multiple technological applications such as gas storage, gas separation, energy transport, etc. In this work we investigate the stability […]

Decimation technique for open quantum systems: A case study with driven-dissipative bosonic chains

Authors: Gomez-Leon, Alvaro; Ramos, Tomas; Porras, Diego; Gonzalez-Tudela, Alejandro


Publication date: 2022/05/26

DOI: 10.1103/PhysRevA.105.052223

Abstract: The unavoidable coupling of quantum systems to external degrees of freedom leads to dissipative (nonunitary) dynamics, which can be radically different from closed-system scenarios. Such open quantum system dynamics is generally described by Lindblad master equations, whose dynamical and steady-state properties are challenging to obtain, especially in the many-particle regime. Here, we introduce a method to deal with these systems based on the calculation of a (dissipative) lattice Green???s function with a […]

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Universal Deterministic Quantum Operations in Microwave Quantum Links

Authors: Penas, Guillermo F.; Puebla, Ricardo; Ramos, Tomas; Rabl, Peter; Jose Garcia-Ripoll, Juan


Publication date: 2022/05/24

DOI: 10.1103/PhysRevApplied.17.054038

Abstract: We propose a realistic setup, inspired by already existing experiments, within which we develop a general formalism for the implementation of distributed quantum gates. Mediated by a quantum link that establishes a bidirectional quantum channel between distant nodes, our proposal works both for inter- and intranode communication and handles scenarios ranging from the few to the many modes limit of the quantum link We are able to design […]

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Scalable estimation of pure multi-qubit states

Authors: Pereira, Luciano; Zambrano, Leonardo; Delgado, Aldo


Publication date: 2022/05/13

DOI: 10.1038/s41534-022-00565-9

Abstract: We introduce an inductive n-qubit pure-state estimation method based on projective measurements on mn + 1 separable bases or m entangled bases plus the computational basis, with m >= 2. The method exhibits a favorable scaling in the number of qubits compared to other estimation schemes. The use of separable bases makes our estimation method particularly well suited for applications in noisy intermediate-scale quantum computers, where entangling gates are much less accurate than local […]

Benchmarking quantum annealing dynamics: The spin-vector Langevin model

Authors: Subires, David; Gomez-Ruiz, Fernando J.; Ruiz-Garcia, Antonia; Alonso, Daniel; del Campo, Adolfo


Publication date: 2022/05/09

DOI: 10.1103/PhysRevResearch.4.023104

Abstract: The classical spin-vector Monte Carlo (SVMC) model is a reference benchmark for the performance of a quantum annealer. Yet, as a Monte Carlo method, SVMC is unsuited for an accurate description of the annealing dynamics in real-time. We introduce the spin-vector Langevin (SVL) model as an alternative benchmark in which the time evolution is described by Langevin dynamics. The SVL model is shown to provide a more stringent […]

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Quenches to the critical point of the three-state Potts model: Matrix product state simulations and conformal field theory

Authors: Robertson, Niall F.; Surace, Jacopo; Tagliacozzo, Luca


Publication date: 2022/05/04

DOI: 10.1103/PhysRevB.105.195103

Abstract: Conformal field theories (CFTs) have been used extensively to understand the physics of critical lattice models at equilibrium. However, the applicability of CFT calculations to the behavior of the lattice systems in the out-of-equilibrium setting is not entirely understood. In this work, we compare the CFT results of the evolution of the entanglement spectrum after a quantum quench with numerical calculations of the entanglement spectrum of the three-state Potts model using matrix product […]

PDRs4All: A JWST Early Release Science Program on Radiative Feedback from Massive Stars

Authors: Berne, Olivier; Habart, Emilie; Peeters, Els; Abergel, Alain; Bergin, Edwin A.; Bernard-Salas, Jeronimo; Bron, Emeric; Cami, Jan; Dartois, Emmanuel; Fuente, Asuncion; Goicoechea, Javier R.; Gordon, Karl D.; Okada, Yoko; Onaka, Takashi; Robberto, Massimo; Rollig, Markus; Tielens, Alexander G. G. M.; Vicente, Silvia; Wolfire, Mark G.; Alarcon, Felipe; Boersma, C.; Canin, Amelie; Chown, Ryan; Dicken, Daniel; Languignon, David; Le Gal, Romane; Pound, Marc W.; Trahin, Boris; Simmer, Thomas; Sidhu, Ameek; Van de Putte, Dries; Cuadrado, Sara; Guilloteau, Claire; Maragkoudakis, Alexandros; Schefter, Bethany R.; Schirmer, Thiebaut; Cazaux, Stephanie; Aleman, Isabel; Allamandola, Louis; Auchettl, Rebecca; Baratta, Giuseppe Antonio; Bejaoui, Salma; […]

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Atom scattering as a probe of the surface electron-phonon interaction at conducting surfaces

Authors: Manson, J. R.; Benedek, G.; Miret-Artes, Salvador


Publication date: 2022/05/01

DOI: 10.1016/j.surfrep.2022.100552

Abstract: An atomic projectile colliding with a surface at kinetic energies in the thermal or hyperthermal range interacts with and is reflected by the electronic density well in front of the first layer of target atoms, and it is generally accepted that the repulsive interaction potential is proportional to the density of electrons extending outside the surface. This review develops a complete treatment of the elastic and inelastic scattering of atoms from a conducting […]

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Dynamics of Ring-Cleavage Reactions in Temozolomide Induced by Low-Energy Electron Attachment

Authors: Arthur-Baidoo, Eugene; Izadi, Farhad; Guerra, Carlos; Garcia, Gustavo; Oncak, Milan; Denifl, Stephan


Publication date: 2022/04/27

DOI: 10.3389/fphy.2022.880689

Abstract: We have used a crossed electron molecular beam setup to investigate the behavior of the anticancer drug temozolomide (TMZ) upon the attachment of low-energy electrons (0-14 eV) in the gas phase. Upon a single electron attachment, eight anionic fragments are observed, the most intense being an anion with mass of 109 u at a resonance energy of 0 eV. Quantum chemical calculations suggest that this ion is generated […]

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Breaking Orion’s Veil with fossil outflows

Authors: Kavak, U.; Goicoechea, J. R.; Pabst, C. H. M.; Bally, J.; van der Tak, F. F. S.; Tielens, A. G. G. M.


Publication date: 2022/04/22

DOI: 10.1051/0004-6361/202141367

Abstract: Context. The role of feedback in the self-regulation of star formation is a fundamental question in astrophysics. The Orion Nebula is the nearest site of ongoing and recent massive star formation. It is a unique laboratory for the study of stellar feedback. Recent SOFIA [C II] 158 mu m observations have revealed an expanding bubble, the Veil shell, […]

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Harnessing nonadiabatic excitations promoted by a quantum critical point: Quantum battery and spin squeezing

Authors: Abah, Obinna; De Chiara, Gabriele; Paternostro, Mauro; Puebla, Ricardo


Publication date: 2022/04/22

DOI: 10.1103/PhysRevResearch.4.L022017

Abstract: Crossing a quantum critical point in finite time challenges the adiabatic condition due to the closing of the energy gap, which ultimately results in the formation of excitations. Such nonadiabatic excitations are typically deemed detrimental in many scenarios, and consequently several strategies have been put forward to circumvent their formation. Here, however, we show how these nonadiabatic excitations-originated from the failure to meet the adiabatic condition due to the presence of […]

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First-principles modelling of the new generation of subnanometric metal clusters: Recent case studies

Authors: de Lara-Castells, Maria Pilar


Publication date: 2022/04/06

DOI: 10.1016/j.jcis.2021.12.186

Abstract: The very recent development of highly selective techniques making possible the synthesis and experimental characterization of subnanometric (subnanometer-sized) metal clusters (even single atoms) is pushing our understanding far beyond the present knowledge in materials science, driving these clusters as a new generation of quantum materials at the lower bounds of nanotechnology. When the size of the metal cluster is reduced to a small number of atoms, the d-band of the metal splits into […]

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Water binding to the atmospheric oxidation product methyl vinyl ketone

Authors: Cabezas, Carlos; Juanes, Marcos; Saragi, Rizalina T.; Lesarri, Alberto; Pena, Isabel


Publication date: 2022/04/05

DOI: 10.1016/j.saa.2021.120846

Abstract: Methyl vinyl ketone is one of the major oxidation products of isoprene, and therefore, an important precursor of secondary organic aerosol. Understanding its interactions with water is relevant to gain insight into aerosol formation and improve the predictive power of atmospheric chemistry models. The molecular complex formed between methyl vinyl ketone and water has been generated in a supersonic jet and characterized using high-resolution microwave […]

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Rotational spectroscopy of the large saturated dinitriles hexanedinitrile and heptanedinitrile

Authors: Cabezas, Carlos; Pena, Isabel; Saragi, Rizalina T.; Juanes, Marcos; Lesarri, Alberto; Cernicharo, Jose


Publication date: 2022/04/05

DOI: 10.1016/j.saa.2021.120844

Abstract: Dinitriles with a saturated hydrocarbon skeleton and a -C N group at each end can have large electric dipole moments. Their formation can be related to highly reactive radicals such as CH2CN, C2N, or CN. Thus, these saturated dinitriles are potential candidates to be observed in the interstellar medium. In this work, two members of this family, hexanedinitrile and heptanedinitrile, have been investigated […]

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