Divide and Conquer ab initio semiclassical molecular dynamics for spectroscopic calculations of complex systems

Given the continuing revolution in "nano" and "bio" technologies, it is urgent for chemists to be able to carry out reliable quantum dynamics simulations of complex molecular systems. The goal of this ERC project named SEMICOMPLEX is to fill the gap between theory and experiment and provide the community with a user-friendly computational tool for nuclear spectra (IR, vibro-electronic, etc.) calculations of very complex systems. Present theoretical methodologies are hampered either by artificial nuclear potential interactions or by local potential perturbation assumptions. The semiclassical molecular dynamics method that I have been pioneering is not affected by these limitations because it is based on ab initio classical trajectories. The nuclear forces can be calculated by any electronic structure software and trajectories can explore the entire potential surface. The remaining challenge is to overcome the exponential scaling of computational power. We adopt a divide-and-conquer strategy to beat the curse of dimensionality. The new method will possibly allows chemists to have a more reliable spectral interpretation in a wider context up to the nanoscale. We are simulating several gas-phase molecules as well as pollutant photodegradation for environmental remediation. We are also looking into the vibro-electronic spectra of carcinogenic molecules adsorbed on TiO2 to better understand their route to photodegradation both by UV and visible light. We are reproducing the spectroscopic properties of molecular nano-texturing of titania films to understand their super-hydrophobic properties and their employment for outdoor cultural heritage preservation.

People

Postdoctoral Fellows

Riccardo Conte (2015-present)
Marco Micciarelli (2016-present)
Max Buchholz (2017-present)
Gianluca Bertaina (2017-present)
Jaime Suarez (2017-present)
Marco Cazzaniga (2017-present)
Chiara Aieta (2017-present)

PhD Students

Giovanni Di Liberto (2015-present)
Fabio Gabas (2015-present)

Past Member

Ágnes Nóra Mahmoud (2015-2016)
Huaqing Li (2015-2016)

Publications

  • X. Ma, G. Di Liberto, R. Conte, W. L. Hase*, and M. Ceotto*, "A quantum mechanical insight into SN2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl-...CH3Cl pre-reaction complex with the VENUS suite of codes", J. of Chem. Phys. , 149, 164113 (2018)
  • Download

  • F. Gabas, G. Di Liberto, R. Conte*, and M. Ceotto*, "Protonated glycine supramolecular systems: the need for quantum dynamics", Chemical Science 9 (41), 7885-8026 (2018); This article is part of the themed collections: ChemSci Pick of the Week collection, 2018 Chemical Science HOT Article collection, and get the journal front cover
  • M. Micciarelli*, R. Conte, J. Suarez, and M. Ceotto*, "Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics", J. of Chem. Phys. , 149, 064115 (2018)
  • Download

  • M. Buchholz, F. Grossmann, and M. Ceotto*, "Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra", J. of Chem. Phys. , 148, 114107 (2018)
  • Download

  • G. Di Liberto, R. Conte, M. Ceotto*, "Divide and conquer” semiclassical molecular dynamics: An application to water clusters", J. Chem Phys. , 148, 104302 (2018)
  • Download

  • G. Di Liberto, R. Conte, M. Ceotto*, ""Divide and Conquer" Semiclassical Molecular Dynamics: A practical method for Spectroscopic calculations of High Dimensional Molecular Systems", J. Chem Phys. , 148, 014307 (2018)
  • Download

  • M. Buchholz, F. Grossmann, M. Ceotto*, "Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra", J. Chem Phys. , 147, 164110 (2017)
  • Download

  • G. Di Liberto, V. Pifferi, L. Lo Presti*, M. Ceotto*, and L. Falciola*, "Atomistic Explanation for Interlayer Charge Transfer in Metal–Semiconductor Nanocomposites:The Case of Silver and Anatase", J. Phys. Chem. Lett. 8, 5372-5377 (2017)
  • Download

  • Michele Ceotto, Giovanni Di Liberto, and Riccardo Conte, "Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems", Phys. Rev. Lett. 119, 010401 (2017)
  • Download

  • Fabio Gabas, Riccardo Conte, and Michele Ceotto, "On-the-fly ab initio Semiclassical Calculation of Glycine Vibrational Spectrum", J. Chem. Theory Comput. 13, 2378-2388 (2017)
  • Download

  • Daniela Meroni, Leonardo Lo Presti, Giovanni Di Liberto, Michele Ceotto, Robert G. Acres, Kevin C. Prince, Roberto Bellani, Guido Soliveri, and Silvia Ardizzone, "A Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study", J. Phys. Chem C, 121 , 430-440 (2017)
  • Download

  • Giovanni Di Liberto and Michele Ceotto, "The importance of the pre-exponential factor in semiclassical molecular dynamics", J. Chem. Phys., 145, 144107 (2016)
  • Download

  • Chiara Aieta, Giovanni Di Liberto, Fabio Gabas, Riccardo Conte, and Michele Ceotto, "Theoretical chemistry and sustainable growth: A trip on board of a nano-engine conducted by Martin Karplus", Nuova Energia 2, (2016)
  • Download

  • Max Buchholz, Frank Grossmann, and Michele Ceotto*, "Mixed semiclassical initial value representation time-averaging propagator for spectroscopic calculations", J. Chem. Phys., 144, 094102 (2016)
  • Download

    ERC Seminars

    13rd April 2018

    Prof. Matteo Tommasini from Dipartimento di Chimica, Materiale e Ingegneria Chimica Giulio Natta, Politecnico di Milano, gives a seminar titled "Vibrational fingerprints of molecular structure: the case of Polycyclic Aromatic Hydrocarbons" hr. 11:00, Aula Montanari, Dipartimento di Chimica

    Continue reading...

    28th February 2018

    Prof. Chiara Castiglioni from Dipartimento di Chimica, Materiale e Ingegneria Chimica Giulio Natta, Politecnico di Milano, gives a seminar titled "Spettroscopia vibrazionale per la scienza dei materiali: sinergie tra l’osservazione sperimentale e la modellazione teorica dello spettro" hr. 11:00, Aula Bianchi, Dipartimento di Chimica

    Continue reading...

    2nd February 2018

    Dr. Frank Grossmann from Institut fuer Theoretische Physik, Technische Universitaet Dresden, gives a seminar titled "Semiclassical initial value representations: Basics and applications to quantum dissipation" hr. 11:00, Aula Montanari, Dipartimento di Chimica

    Continue reading...

    14th March 2017

    Dr. Lorenzo Mino from University of Turin gives a seminar titled "Catalysis and photocatalysis on TiO2 nanoparticles: a surface science approach" hr. 14:30, Aula 302, Settore Didattico Celoria

    Continue reading...

    19th January 2017

    Dr. Huaqing Li gives a seminar titled "Keep Dynamical Quantum Effect in Multi-dimensional MD" hr. 14:30, Aula Bianchi, Dipartimento di Chimica

    Continue reading...

    28th November 2016

    Dr. Jaime Suarez gives a seminar titled "GridTDSE: Cartesian coordinate-based wave packet propagations in QMD" hr. 14:30, Aula Bianchi, Dipartimento di Chimica

    Continue reading...

    Job Openings

    Three years PhD and post-doctoral positions are available in the ERC project SEMICOMPLEX. For further information, please contact Prof. Michele Ceotto.