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SEMICOMPLEX SIGNED

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

Total Cost €

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EC-Contrib. €

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Partnership

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 SEMICOMPLEX project word cloud

Explore the words cloud of the SEMICOMPLEX project. It provides you a very rough idea of what is the project "SEMICOMPLEX" about.

calculations    cultural    spectroscopic    molecules    initio    local    trajectories    technologies    explore    heritage    theory    perturbation    outdoor    community    decoupled    firstly    carry    computational    reconstructed    ab    given    curse    spectrum    titania    films    interpretation    pioneering    urgent    limitations    gap    theoretical    modes    generation    lower    projection    piece    calculated    tio2    put    nuclear    vibrational    power    scaling    either    molecular    remediation    edge    electronic    reproduce    dynamics    bio    simulate    vibro    experiment    preservation    spectral    quantum    nano    artificially    texturing    spectroscopy    fill    entire    context    dimensionality    software    nanoscale    spaces    chemists    ir    photodegradation    onto    hampered    semiclassical    continuing    assumptions    artificial    structure    educated    environmental    exponential    remaining    conquer    forces    carcinogenic    partial    fellows    collaborations    pollutant    dimensional    adsorbed    overcome    revolution    performed    beat    tool    surface    interactions    divide    spectra    simulations    strategy   

Project "SEMICOMPLEX" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITA DEGLI STUDI DI MILANO 

Organization address
address: Via Festa Del Perdono 7
city: MILANO
postcode: 20122
website: www.unimi.it

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Italy [IT]
 Project website http://users.unimi.it/ceotto/erc.html
 Total cost 1˙899˙973 €
 EC max contribution 1˙899˙973 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2014-CoG
 Funding Scheme ERC-COG
 Starting year 2015
 Duration (year-month-day) from 2015-11-01   to  2021-10-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITA DEGLI STUDI DI MILANO IT (MILANO) coordinator 1˙899˙973.00

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 Project objective

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 project 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. I will adopt a divide-and-conquer strategy to beat the curse of dimensionality. Firstly, the ab initio classical molecular dynamics is performed for the entire complex system. Then, partial spectra are calculated by using the semiclassical information derived by the projection of the trajectories onto lower dimensional spaces. Vibrational modes are not artificially decoupled. Finally, the entire spectrum is reconstructed piece by piece. This method allows chemists to have a more reliable spectral interpretation in a wider context up to the nanoscale. With the help of my own previous experience and my collaborations, I will simulate pollutant photodegradation for environmental remediation and the vibro-electronic spectra of carcinogenic molecules adsorbed on TiO2. I will also reproduce the spectroscopic properties of molecular nano-texturing of titania films for outdoor cultural heritage preservation. A new generation of semiclassical fellows will be educated to put Europe on the leading edge of quantum simulations for spectroscopy.

 Publications

year authors and title journal last update
List of publications.
2018 Max Buchholz, Erika Fallacara, Fabian Gottwald, Michele Ceotto, Frank Grossmann, Sergei D. Ivanov
Herman-Kluk propagator is free from zero-point energy leakage
published pages: 231-235, ISSN: 0301-0104, DOI: 10.1016/j.chemphys.2018.06.008
Chemical Physics 515 2019-12-09
2018 Xinyou Ma, Giovanni Di Liberto, Riccardo Conte, William L. Hase, Michele Ceotto
A quantum mechanical insight into S N 2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl − ⋯CH 3 Cl pre-reaction complex with the VENUS suite of codes
published pages: 164113, ISSN: 0021-9606, DOI: 10.1063/1.5054399
The Journal of Chemical Physics 149/16 2019-12-09
2018 Fabio Gabas, Giovanni Di Liberto, Riccardo Conte, Michele Ceotto
Protonated glycine supramolecular systems: the need for quantum dynamics
published pages: 7894-7901, ISSN: 2041-6520, DOI: 10.1039/C8SC03041C
Chemical Science 9/41 2019-12-09
2018 Marco Micciarelli, Riccardo Conte, Jaime Suarez, Michele Ceotto
Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics
published pages: 64115, ISSN: 0021-9606, DOI: 10.1063/1.5041911
The Journal of Chemical Physics 149/6 2019-12-09
2017 Michele Ceotto, Giovanni Di Liberto, Riccardo Conte
Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems
published pages: , ISSN: 0031-9007, DOI: 10.1103/physrevlett.119.010401
Physical Review Letters 119/1 2019-12-09
2018 Giovanni Di Liberto, Riccardo Conte, Michele Ceotto
“Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems
published pages: 14307, ISSN: 0021-9606, DOI: 10.1063/1.5010388
The Journal of Chemical Physics 148/1 2019-12-09
2017 Max Buchholz, Frank Grossmann, Michele Ceotto
Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra
published pages: 164110, ISSN: 0021-9606, DOI: 10.1063/1.4998510
The Journal of Chemical Physics 147/16 2019-12-09
2017 Giovanni Di Liberto, Valentina Pifferi, Leonardo Lo Presti, Michele Ceotto, Luigi Falciola
Atomistic Explanation for Interlayer Charge Transfer in Metal–Semiconductor Nanocomposites: The Case of Silver and Anatase
published pages: 5372-5377, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.7b02555
The Journal of Physical Chemistry Letters 2019-12-09
2016 Max Buchholz, Frank Grossmann, Michele Ceotto
Mixed semiclassical initial value representation time-averaging propagator for spectroscopic calculations
published pages: 94102, ISSN: 0021-9606, DOI: 10.1063/1.4942536
The Journal of Chemical Physics 144/9 2019-12-09
2017 Fabio Gabas, Riccardo Conte, Michele Ceotto
On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum
published pages: , ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b01018
Journal of Chemical Theory and Computation 2019-12-09
2016 Daniela Meroni, Leonardo Lo Presti, Giovanni Di Liberto, Michele Ceotto, Robert G. Acres, Kevin C. Prince, Roberto Bellani, Guido Soliveri, Silvia Ardizzone
A Close Look at the Structure of the TiO 2 -APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study
published pages: 430-440, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.6b10720
The Journal of Physical Chemistry C 121/1 2019-12-09
2016 Giovanni Di Liberto, Michele Ceotto
The importance of the pre-exponential factor in semiclassical molecular dynamics
published pages: 144107, ISSN: 0021-9606, DOI: 10.1063/1.4964308
The Journal of Chemical Physics 145/14 2019-12-09
2018 Max Buchholz, Frank Grossmann, Michele Ceotto
Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra
published pages: 114107, ISSN: 0021-9606, DOI: 10.1063/1.5020144
The Journal of Chemical Physics 148/11 2019-12-09
2018 Giovanni Di Liberto, Riccardo Conte, Michele Ceotto
“Divide-and-conquer” semiclassical molecular dynamics: An application to water clusters
published pages: 104302, ISSN: 0021-9606, DOI: 10.1063/1.5023155
The Journal of Chemical Physics 148/10 2019-12-09

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