Publications (2020)
Publications sorted by date descending
Structural Stability of the CO2@sI Hydrate: a Bottom-Up Quantum Chemistry Approach on the Guest-Cage and Inter-Cage Interactions
Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita
Contribution: Article; Early Access
Journal: CHEMPHYSCHEM
Publication date: 2020/11/01
Abstract: Through reliable first-principles computations, we have demonstrated the impact of CO2 molecules enclathration on the stability of sI clathrate hydrates. Given the delicate balance between the interaction energy components (van der Waals, hydrogen bonds) present on such systems, we follow a systematic bottom-up approach starting from the individual 5(12) and 5(12)6(2) sI cages, up to all existing combinations of two-adjacent sI crystal cages to evaluate how such clathrate-like models […]
Collective radiation from distant emitters
Authors: Sinha, Kanupriya; Gonzalez-Tudela, Alejandro; Lu, Yong; Solano, Pablo
Contribution: Article
Journal: PHYSICAL REVIEW A
Publication date: 2020/10/29
DOI: 10.1103/PhysRevA.102.043718
Abstract: Waveguides allow for direct coupling of emitters separated by large distances, offering a path to connect remote quantum systems. However, when facing the distances needed for practical applications, retardation effects due to the finite speed of light are often overlooked. Previous works studied the non-Markovian dynamics of emitters with retardation, but the properties of the radiated field remain mostly unexplored. By considering a toy model of two distant two-level atoms […]
Ag-5-induced stabilization of multiple surface polarons on perfect and reduced TiO2 rutile (110)
Authors: Lopez-Caballero, P.; Miret-Artes, S.; Mitrushchenkov, A. O.; De Lara-Castells, M. P.
Contribution: Article
Journal: JOURNAL OF CHEMICAL PHYSICS
Publication date: 2020/10/28
DOI: 10.1063/5.0029099
Abstract: The recent advent of cutting-edge experimental techniques allows for a precise synthesis of subnanometer metal clusters composed of just a few atoms, opening new possibilities for subnanometer science. In this work, via first-principles modeling, we show how the decoration of perfect and reduced TiO2 surfaces with Ag-5 atomic clusters enables the stabilization of multiple surface polarons. Moreover, we predict that Ag-5 clusters are capable of promoting […]
Tentative detection of HC5NH+ in TMC-1
Authors: Marcelino, N.; Agundez, M.; Tercero, B.; Cabezas, C.; Bermudez, C.; Gallego, J. D.; deVicente, P.; Cernicharo, J.
Contribution: Article
Journal: ASTRONOMY & ASTROPHYSICS
Publication date: 2020/10/27
DOI: 10.1051/0004-6361/202039251
Abstract: Using the Yebes 40m radio telescope, we report the detection of a series of seven lines harmonically related with a rotational constant B-0 = 1295.81581 +/- 0.00026MHz and a distortion constant D-0 = 27.3 +/- 0.5Hz towards the cold dense cloud TMC-1. Ab initio calculations indicate that the best possible candidates are the cations HC5NH+ and NC4NH+. From a comparison between […]
Discovery of HC3O+ in space: The chemistry of O-bearing species in TMC-1
Authors: Cernicharo, J.; Marcelino, N.; Agundez, M.; Endo, Y.; Cabezas, C.; Bermudez, C.; Tercero, B.; de Vicente, P.
Contribution: Article
Journal: ASTRONOMY & ASTROPHYSICS
Publication date: 2020/10/23
DOI: 10.1051/0004-6361/202039351
Abstract: Using the Yebes 40m and IRAM 30m radio telescopes, we detected a series of harmonically related lines with a rotational constant B-0 = 4460.590 +/- 0.001 MHz and a distortion constant D-0 = 0.511 +/- 0.005 kHz towards the cold dense core TMC-1. High-level-of-theory ab initio calculations indicate that the best possible candidate is protonated tricarbon monoxide, HC3O+. We have succeeded […]
Quantum Control of Frequency-Tunable Transmon Superconducting Qubits
Authors: Garcia-Ripoll, J. J.; Ruiz-Chamorro, A.; Torrontegui, E.
Contribution: Article
Journal: PHYSICAL REVIEW APPLIED
Publication date: 2020/10/20
DOI: 10.1103/PhysRevApplied.14.044035
Abstract: In this work we analyze the implementation of a control-phase gate through the resonance between the vertical bar 11 > and vertical bar 20 > states of two statically coupled transmons. We find that there are many different controls for the transmon frequency that implement the same gate with fidelities around 99.8% (T-1 = T-2 = 17 mu s) and 99.99% (T-1 = T-2 = 300 mu s) within a time […]
Quantum simulation of two-dimensional quantum chemistry in optical lattices
Authors: Arguello-Luengo, Javier; Gonzalez-Tudela, Alejandro; Shi, Tao; Zoller, Peter; Cirac, J. Ignacio
Contribution: Article
Journal: PHYSICAL REVIEW RESEARCH
Publication date: 2020/10/16
DOI: 10.1103/PhysRevResearch.2.042013
Abstract: Benchmarking numerical methods in quantum chemistry is one of the key opportunities that quantum simulators can offer. Here, we propose an analog simulator for discrete two-dimensional quantum chemistry models based on cold atoms in optical lattices. We first analyze how to simulate simple models, such as the discrete versions of H and H-2(+), using a single fermionic atom. We then show that a single bosonic atom can […]
Tunable and Robust Long-Range Coherent Interactions between Quantum Emitters Mediated by Weyl Bound States
Authors: Garcia-Elcano, Inaki; Gonzalez-Tudela, Alejandro; Bravo-Abad, Jorge
Contribution: Article
Journal: PHYSICAL REVIEW LETTERS
Publication date: 2020/10/14
DOI: 10.1103/PhysRevLett.125.163602
Abstract: Long-range coherent interactions between quantum emitters are instrumental for quantum information and simulation technologies, but they are generally difficult to isolate from dissipation. Here, we show how such interactions can be obtained in photonic Weyl environments due to the emergence of an exotic bound state whose wave function displays power-law spatial confinement. Using an exact formalism, we show how this bound state can mediate coherent transfer of excitations between emitters, with virtually […]
Taking snapshots of a quantum thermalization process: Emergent classicality in quantum jump trajectories
Authors: Nation, Charlie; Porras, Diego
Contribution: Article
Journal: PHYSICAL REVIEW E
Publication date: 2020/10/12
DOI: 10.1103/PhysRevE.102.042115
Abstract: We investigate theoretically the emergence of classical statistical physics in a finite quantum system that is either totally isolated or otherwise subjected to a quantum measurement process. We show via a random matrix theory approach to nonintegrable quantum systems that the set of outcomes of the measurement of a macroscopic observable evolve in time like stochastic variables, whose variance satisfies the celebrated Einstein relation for Brownian diffusion. Our results show how to extend the […]
Ultra-fast two-qubit ion gate using sequences of resonant pulses
Authors: Torrontegui, E.; Heinrich, D.; Hussain, M., I; Blatt, R.; Garcia-Ripoll, J. J.
Contribution: Article
Journal: NEW JOURNAL OF PHYSICS
Publication date: 2020/10/12
Abstract: We propose a new protocol to implement ultra-fast two-qubit phase gates with trapped ions using spin-dependent kicks induced by resonant transitions. By only optimizing the allocation of the arrival times in a pulse train sequence the gate is implemented in times faster than the trapping oscillation periodT
Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures
Authors: Thomas, Michael; Suarez-Martinez, Irene; Yu, Li-Juan; Karton, Amir; Chandler, Graham S.; Robinson, Marc; Cherchneff, Isabelle; Talbi, Dahbia; Spagnoli, Dino
Contribution: Article
Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publication date: 2020/10/07
DOI: 10.1039/d0cp02622k
Abstract: The relatively weak London dispersion forces are the only interactions that could cause aggregation between simple aromatic molecules. The use of molecular dynamics and high-level ab initio computer simulations has been used to describe the aggregation and interactions between molecular systems containing benzene, naphthalene and anthracene. Mixtures containing one type of molecule (homogenous) and more than one type […]
Discovery of HC4NC in TMC-1: A study of the isomers of HC3N, HC5N, and HC7N
Authors: Cernicharo, J.; Marcelino, N.; Agundez, M.; Bermudez, C.; Cabezas, C.; Tercero, B.; Pardo, J. R.
Contribution: Article
Journal: ASTRONOMY & ASTROPHYSICS
Publication date: 2020/10/07
DOI: 10.1051/0004-6361/202039274
Abstract: We present a study of the isocyano isomers of the cyanopolyynes HC3N, HC5N, and HC7N in TMC-1 and IRC+10216 carried out with the Yebes 40m radio telescope. This study has enabled us to report the detection, for the first time in space, of HCCCCNC in TMC-1 and to give upper limits for HC6NC in the same source. In addition, the deuterated isotopologues of […]
Self-consistent electron-THF cross sections derived using data-driven swarm analysis with a neural network model
Authors: Stokes, P. W.; Casey, M. J. E.; Cocks, D. G.; de Urquijo, J.; Garcia, G.; Brunger, M. J.; White, R. D.
Contribution: Article
Journal: PLASMA SOURCES SCIENCE & TECHNOLOGY
Publication date: 2020/10/01
Abstract: We present a set of self-consistent cross sections for electron transport in gaseous tetrahydrofuran (THF), that refines the set published in our previous study [1] by proposing modifications to the quasielastic momentum transfer, neutral dissociation, ionisation and electron attachment cross sections. These adjustments are made through the analysis of pulsed-Townsend swarm transport coefficients, for electron […]
Solvation of ions in helium
Authors: Gonzalez-Lezana, Tomas; Echt, Olof; Gatchell, Michael; Bartolomei, Massimiliano; Campos-Martinez, Jose; Scheier, Paul
Contribution: Review
Journal: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
Publication date: 2020/10/01
DOI: 10.1080/0144235X.2020.1794585
Abstract: We review the solvation of atomic, molecular or cluster ions in HNDs. After briefly discussing the properties of snowballs in bulk helium we consider experimental conditions for the efficient synthesis of charged, doped HNDs. We show that the cluster ions observed in conventional mass spectrometers originate from fission of highly charged HNDs. The ionization threshold of HNDs doped with alkalis reveals the minimum cluster […]
Wigner instability analysis of the damped Hirota equation
Authors: Assaubay, Al-Tarazi; Castro, Alejandro J.; Valido, Antonio A.
Contribution: Review
Journal: PHYSICA D-NONLINEAR PHENOMENA
Publication date: 2020/10/01
DOI: 10.1016/j.physd.2020.132587
Abstract: We address the modulation instability of the Hirota equation in the presence of stochastic spatial incoherence and linear time-dependent amplification/attenuation processes via the Wigner function approach. We show that the modulation instability remains baseband type, though the damping mechanisms substantially reduce the unstable spectrum independent of the higher-order contributions (e.g. the higher-order nonlinear interaction and the third-order dispersion). Additionally, we find out that the unstable structure due to the Kerr […]