NEWTON-X
 

NEWTON-X
A package for Newtonian dynamics close to the crossing seam

Capabilities


Nonadiabatic dynamics
Dynamics on multiple Born-Oppenheimer surfaces using the fewest-switches surface hopping approach at MRCI, MCSCF, ADC(2), CC2, TD(U)DFT, TD(U)DFT/TDA, and (U)CIS levels.

Excited-state adiabatic dynamics
Dynamics on a single (ground or excited state) Born-Oppenheimer surface also with CCSD and TD-DFTB.

Direct (on-the-fly) dynamics
Energies, gradients and non-adiabatic couplings are computed at each time step. It's not necessary to have pre-computed potential energy surfaces.

UV/vis and photoelectron spectra
Simulation of absorption cross section, emission spectra, steady and time resolved photoelectron spectra with the nuclear ensemble method.

Making life easier
User-friend input via nxinp program.
Management of multiple trajectories.
Outputs to graphical programs.
Tools for statistical analysis of results.

Interfaces
NX is interfaced to several quantum chemical packages, including COLUMBUS, TURBOMOLE, DFTB, GAUSSIAN and others. QM/MM surface-hopping dynamics simulations using TURBOMOLE or COLUMBUS for the QM part and TINKER for the MM part is available. NX can be easily extended to interface other quantum chemistry programs and to use analytical models as well.



See movie examples
 

References and Examples


The NEWTON-X program
M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, H. Lischka, WIREs: Comp. Mol. Sci. 4, 26 (2014).
doi:10.1002/wcms.1158
M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksic and H. Lischka, J.Photochem. Photobio. A 190, 288 (2007).
doi:10.1016/j.jphotochem.2006.12.008

Spectrum simulations
W. Arbelo-González, R. Crespo-Otero, and M. Barbatti, J. Chem. Theory Comput. 12, 5037 (2016).
doi:10.1021/acs.jctc.6b00704
R. Crespo-Otero and M. Barbatti, Theor. Chem. Acc. 131, 1237 (2012).
doi:10.1007/s00214-012-1237-4
M. Barbatti, A. J. A. Aquino, and H. Lischka, PCCP 12, 4959 (2010).
doi:10.1039/B924956G

QM/MM surface hopping simulations
M. Ruckenbauer, M. Barbatti, T. Muller, and H. Lischka, J. Phys. Chem. A 114, 6757 (2010).
doi:10.1021/jp103101t

Surface hopping with wavefunction overlap method
J. Pittner, H. Lischka, and M. Barbatti, Chem. Phys. 356, 147 (2009).
doi:10.1016/j.chemphys.2008.10.013
L. Stojanovic, S. Bai, J. Nagesh, A. Izmaylov, R. Crespo-Otero, H. Lischka, and M. Barbatti, Molecules 21, 1603 (2016).
doi:10.3390/molecules21111603

Reviews
M. Barbatti, M. Ruckenbauer, J. J. Szymczak, A. J. A. Aquino, and H. Lischka, PCCP 10, 482 (2008).
doi:10.1039/b709315m
M. Barbatti, WIREs: Comp. Mol. Sci. 1, 620 (2011).
doi:10.1002/wcms.64 
M. Barbatti and R. Crespo-Otero, Top. Curr. CHem. 268, 415 (2015).
doi:10.1007/128_2014_605 

 

Training


Extensive documentation, tutorials, and a discussion forum are avalilable to guid and help the users. Besides that, a series of workshops discussing theory and the practical usage of the program have been organized in the last years. If you are interested in organizing such a workshop in your institution, you may contact one of the the developers.

Workshops

  • R. Crespo-Otero and M. Barbatti, Workshop on Massive Computation for Ultrafast Molecular Breaking (MACUMB 2017), Madrid, 25-25 May 2017.

  • R. Crespo-Otero and M. Barbatti, "Molecular Designs for Advanced Materials", November, 24-27, 2015, JChiang Mai, Thailand.

  • D. Fazzi and M. Barbatti, "Nonadiabatic phenomena and excited-state dynamics", February, 9-12, 2014, Jeddah, Saudi Arabia.

  • M. Barbatti, "Ultrafast Photoinduced Processes in Molecules", November 18-22, 2013, Sao Carlos, Brazil.

  • M. Barbatti, "Introduction to photoinduced phenomena in molecules", The 8th Thai Summer School of Computational Chemistry, September 24-26, 2011, Chiang Mai, Thailand.

  • M. Barbatti, "Ultrafast processes in organic and metalorganic compounds", Seminars of Advanced Studies on Molecular Design and Bioinformatics, July 10-12, 2011, Havana, Cuba.

  • M. Barbatti, "Femtochemistry: a theoretical overview", March 21-25, 2011, Sao Carlos, Brazil.

  • M. Barbatti, "Femtochemistry: A theoretical overview", May 18-22, 2009, Rio de Janeiro, Brazil.

  • M. Barbatti, H. Lishcka, M. Persico, and J. Tully, "Mixed Quantum-Classical Dynamics: Foundations and Application to Photobiological Questions", July 7-12, 2008, Vienna, Austria.



www.newtonx.org