Ivano Tavernelli

Tel:++41-(0)21-693-0328
Fax: ++41-(0)21-693-0320
Email: ivano'dot'tavernelli@epfl'dot'ch

Laboratory of Computational
Chemistry and Biochemistry
BCH 4107 EPF Lausanne
CH-1015 Lausanne

 

- CV

- Publications

- Projects

- Detailed CV for download

- Research - short summary

      Developments

1. Ab initio molecular dynamics simulations. Electronic structure calculations in gas phase, solution and solid state.
   
Most recent developments within the plane wave DFT/TDDFT code CPMD:

Grand canonical scheme for the simulation of systems with variable number of electrons aiming at the description of redox reactions.
- Tavernelli I., Vuilleumier R., Sprik M., Phys. Rev. Lett. 88 , 213002 (2002).

Ehrenfest type dynamics for the description of nonadiabatic processes.
- Tavernelli I., Phys. Rev. B 73 , 094204,(2006)

Landau-Zener and surface hopping (SH) algorithms for the inclusion of non-adiabatic effects in TDDFT. More sophisticated schemes are under investigation.
- Tavernelli I., Rohrig U.F., Rothlisberger U., Mol. Phys. 103 , 963-981 (2005).

Trajectory-based Tully's surface hopping (TSH) dynamics from first principle simulations using TDDFT.
- Tapavicza E., Tavernelli I. (corresponding author), Rothlisberger U., Phys. Rev. Lett. 98 , 023001 (2007).

Nonadiabatic quantum dynamics using Bohmian trajectories (quantum hydrodynamics): NABDY (NAdiabatic Bohmian DYnamics)
- Curchod B.F.E., Tavernelli I. (corresponding author), U. Rothlisberger, "Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations", Phys. Chem. Chem. Phys, 13 , 3231-3236 (2011).

Extension of the QM/MM DFT method to time-dependent density functional theory (TDDFT) for QM/MM molecular dynamics simulations on excited state potential energy surfaces. - Tavernelli I., Rothlisberger U., Curchod B.F.E., "Nonadiabatic Molecular Dynamics with Solvent Effects: a LR-TDDFT QM/MM Study of Ruthenium (II) Tris(bipyridine) in Water", Chem. Phys., in press (2011).

2. Improving standard DFT exchange-correlation functionals:

Atom-centered potentials for London dispersion forces (DCACPs).
( DCACPs: Dispersion Corrected Atom-Centered Potentials )
- von Lilienfeld O.A., Tavernelli I., Rothlisberger U., Sebastiani D., Phys. Rev. Lett. 93, 153004 (2004).
- Tavernelli I., Lin I-C., Rothlisberger U., Phys. Rev. B 79 , 045106 (2009).

Self-interaction correction.
- Tavernelli I., J. Phys. Chem. A 111 , 13528 (2007).

Optimized effective potential.

3. Methods for the calculations of linerar response couplings (matrix elements) within linear response TDDFT:

Nonadiabatic couplings and coupling vectors in TDDFT
- Tavernelli I.; Tapavicza E.; Rothlisberger U., "Nonadiabatic coupling vectors within linear response time-dependent density functional theory", J. Chem. Phys., 130 , 124107 (2009).
- Tavernelli I., Curchod B.F.E., Rothlisberger U., "On nonadiabatic coupling vectors in time-dependent density functional theory", J. Chem. Phys., 131 , 196101 (2009).
- Tavernelli I., Curchod B.F.E., Laktionov A., Rothlisberger U., "Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond", J. Chem. Phys., 133 , 194104 (2010).


Coupling with external time-dependent electric fields (laser fields and pulse shaping).
- Tavernelli I., Curchod B.F.E., Rothlisberger U., "Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional theory approach", Phys. Rev. A, 81 , 052508 (2010).
- Curchod B.F.E., Penfold T.J., Rothlisberger U., Tavernelli I, "Local control theory in trajectory-based nonadiabatic dynamics", Phys. Rev. A, 84 , 042507 (2011).


4. Enhanced sampling techniques:

Parallel tempering in the NPT and NVT ensembles for classical and quantum molecular dynamics in explicit solvent.

Hamiltonian replica exchange MD protocol to enhance protein conformational space sampling.
- Affentranger R., Tavernelli I., Di Iorio E.E., JCTC 2 , 217-228 (2006).

5. DFT and TDDFT based QM/MM molecular dynamics for the description of systems in a complex environment.

      Research Fields

1. Methods development in DFT and TDDFT based molecular dynamics.
   
2. Non-adiabatic molecular dynamics. Semicalssical Dynamics/ non-adiabatic couplings/ Trajectory surface hopping.
   
3. Electronic structure properties of molecules and condensed phase systems.
   
4. Photophysics of molecules, liquids, and biological macromolecules. In collaboration with the experimental groups Prof. T. Rizzo and Prof. M. Chergui at EPFL.
   
5. Ultrafast femto- and attosecond dynamics in collaboration with experimentalists, in particular the group of Prof. M. Chergui at EPFL.
   
6. Dye-sensitized solar cells in collaboration with the group of Prof. M. Graetzel at EPFL.
   
7. DNA-drugs interactions. Understanding of the molecular mechanisms of anti-cancer drugs function (in collaboration with the experimental group of P. Dyson at EPFL).
   
8. Statistical mechanics of protein landscape. Study of prion protein conformational changes induced by exogenous factors (temperature, pH,..) using classical molecular mechanics combined with parallel tempereing techniques.
   

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