Molecular & Chemical. Archivos - Page 2 Of 18 - Instituto De Física Fundamental

Quantum Fourier analysis for multivariate functions and applications to a class of Schrodinger-type partial differential equations

MCastell2023-02-21T13:37:18+01:00Tags: Atomic, Molecular & Chemical. , Optics; Physics|

Authors: Garcia-Molina, Paula; Rodriguez-Mediavilla, Javier; Jose Garcia-Ripoll, Juan Journal: PHYSICAL REVIEW A Publication date: 2022/01/31 DOI: 10.1103/PhysRevA.105.012433 Abstract: In this work we develop a highly efficient representation of functions and differential operators based on Fourier analysis. Using this representation, we create a variational hybrid quantum algorithm to solve static, Schrodinger-type, Hamiltonian partial differential equations (PDEs), [...]

Non-Gaussian entanglement swapping between three-mode spontaneous parametric down-conversion and three qubits

MCastell2023-02-21T13:37:15+01:00Tags: Atomic, Molecular & Chemical. , Optics; Physics|

Authors: Casado, A. Agusti; Sabin, C. Journal: PHYSICAL REVIEW A Publication date: 2022/02/03 DOI: 10.1103/PhysRevA.105.022401 Abstract: In this work we study the production and swapping of non-Gaussian multipartite entanglement in a setup containing a parametric amplifier which generates three photons in different modes coupled to three qubits. We prove that the entanglement generated in this [...]

Methanol Negative Ion Fragmentation Probed in Electron Transfer Experiments

MCastell2023-02-21T13:37:13+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Isabel Lozano, Ana; Kumar, Sarvesh; Kerkeni, Boutheina; Garcia, Gustavo; Limao-Vieira, Paulo Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2022/02/24 DOI: 10.1021/acs.jpca.1c07588 Abstract: In this contribution, we report a novel comprehensive investigation on negative ion formation from electron transfer processes mediated by neutral potassium atom collisions with neutral methanol molecules employing experimental and theoretical [...]

Capturing quantum effects with quasi-classical trajectories in the D + H-3(+) -> H2D+ + H reaction

MCastell2023-02-21T13:37:10+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Braunstein, Matthew; Bonnet, Laurent; Roncero, Octavio Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/03/02 DOI: 10.1039/d1cp04244k Abstract: We present quasi-classical trajectory (QCT) cross sections, rate constants, and product state distributions for the D + H-3(+) -> H2D+ + H reaction. Using the same H-4(+) potential surface, the rate constants obtained from several QCT-based methods [...]

Unraveling the Origin of Symmetry Breaking in H2O@C-60 Endofullerene Through Quantum Computations

MCastell2023-02-21T13:37:05+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Carrillo-Bohorquez, Orlando; Valdes, Alvaro; Prosmiti, Rita Journal: CHEMPHYSCHEM Publication date: 2022/03/14 DOI: 10.1002/cphc.202200034 Abstract: We explore the origin of the anomalous splitting of the 1(01) levels reported experimentally for the H2O@C-60 endofullerene, in order to give some insight about the physical interpretations of the symmetry breaking observed. We performed fully-coupled quantum computations within the [...]

An ab initio study of the photodissociation of the vinyl radical

MCastell2023-02-21T13:37:04+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Bouallagui, A.; Zanchet, A.; Banares, L.; Garcia-Vela, A. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/03/23 DOI: 10.1039/d2cp00180b Abstract: Photodissociation of the vinyl radical through pathways CH2CH -> CH2C + H, CH2CH -> CHCH + H, and CH2CH -> CH2 + CH is investigated by means of high-level ab initio calculations. Potential-energy curves (PECs) [...]

Out-of-time-order correlator in the quantum Rabi model

MCastell2023-02-21T13:37:02+01:00Tags: Atomic, Molecular & Chemical. , Optics; Physics|

Authors: Kirkova, Aleksandrina, V; Porras, Diego; Ivanov, Peter A. Journal: PHYSICAL REVIEW A Publication date: 2022/03/25 DOI: 10.1103/PhysRevA.105.032444 Abstract: We investigate signatures of chaos and equilibration in the quantum Rabi model, which exhibits a quantum phase transition when the ratio of the atomic level-splitting to bosonic frequency grows to infinity. We show that the out-of-time-order [...]

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

MCastell2023-02-21T13:36:50+01:00Tags: Atomic, Molecular & Chemical. , Optics; Physics|

Authors: Gomez-Leon, Alvaro; Ramos, Tomas; Porras, Diego; Gonzalez-Tudela, Alejandro Journal: PHYSICAL REVIEW A 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, [...]

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

MCastell2023-02-21T13:36:49+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Yanes-Rodriguez, Raquel; Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS 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 [...]

Surface diffusion within the Caldeira-Leggett formalism

MCastell2023-02-21T13:36:44+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Torres-Miyares, E. E.; Rojas-Lorenzo, G.; Rubayo-Soneira, J.; Miret-Artes, S. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/07/06 DOI: 10.1039/d2cp01579j Abstract: Surface diffusion is described in terms of the intermediate scattering function in the time domain and reciprocal space. Two extreme time regimes are analyzed, ballistic (very short times) and Brownian or diffusive (very long [...]