Komarova, Ksenia G.; The Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel
Remacle, Françoise ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique
Levine, Raphaël David; The Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel, Department of Molecular and Medical Pharmacology, David Geffen School of Medicine and Department of Chemistry and Biochemistry, University of California, Los Angeles, CA, United States
Language :
English
Title :
On the fly quantum dynamics of electronic and nuclear wave packets
Publication date :
2018
Journal title :
Chemical Physics Letters
ISSN :
0009-2614
Publisher :
Elsevier B.V.
Volume :
699
Pages :
155-161
Peer reviewed :
Peer Reviewed verified by ORBi
Name of the research project :
Basic Energy Sciences (BES) program
Funders :
DOE - United States. Department of Energy F.R.S.-FNRS - Fonds de la Recherche Scientifique FRFC - Fonds de la Recherche Fondamentale Collective
Smith, F.T., Diabatic and adiabatic representations for atomic collision problems. Phys. Rev. 179 (1969), 111–123.
Jasper, A.W., Kendrick, B.K., Mead, C.A., Trulhar, D.G., Non-born-oppenheimer chemistry: potential surfaces, couplings and dynamics. Yang, X., Liu, K., (eds.) Mordern Trends in Chemical Reactions Dynamics: Experiment and Theory, 2004, World Scientific, Singapore, 329–391.
Baer, M., Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections. 2006, Wiley, Hoboken (NJ).
Mignolet, B., Curchod, B.F.E., Martínez, T.J., Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses. J. Chem. Phys., 145, 2016, 191104.
Richings, G.W., Habershon, S., Direct quantum dynamics using grid-based wave function propagation and machine-learned potential energy surfaces. J. Chem. Theory Comp. 13 (2017), 4012–4024.
Richings, G.W., Habershon, S., Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces. Chem. Phys. Lett. 683 (2017), 228–233.
Kosloff, R., Time-dependent quantum-mechanical methods for molecular dynamics. J. Phys. Chem. 92 (1988), 2087–2100.
Nisoli, M., Decleva, P., Calegari, F., Palacios, A., Martín, F., Attosecond electron dynamics in molecules. Chem. Rev. 117 (2017), 10760–10825.
Uwe, M., Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. J. Phys.: Condensed Matter, 29, 2017, 253001.
Greene, S.M., Batista, V.S., Tensor-train split-operator Fourier transform (TT-SOFT) method: multidimensional nonadiabatic quantum dynamics. J. Chem. Theory Comput., 2017.
Ide, Y., Kato, T., Yamanouchi, K., Non-Born–Oppenheimer molecular wave functions of H2 by extended multi-configuration time-dependent Hartree-Fock method. Chem. Phys. Lett. 595–596 (2014), 180–184.
Sisto, A., Glowacki, D.R., Martinez, T.J., Ab initio nonadiabatic dynamics of multichromophore complexes: a scalable graphical-processing-unit-accelerated exciton framework. Acc. Chem. Res. 47 (2014), 2857–2866.
Li, X., Tully, J.C., Schlegel, H.B., Frisch, M.J., Ab initio Ehrenfest dynamics. J. Chem. Phys., 123, 2005, 084106.
Tannor, D.J., Introduction to Quantum Mechanics. A Time-Dependent Perspective. 2007, University Science Book, Sausalito.
Kosloff, R., Propagation methods for quantum molecular dynamics. Ann. Rev. Phys. Chem. 45 (1994), 145–178.
Lill, J.V., Parker, G.A., Light, J.C., The discrete variable–finite basis approach to quantum scattering. J. Chem. Phys. 85 (1986), 900–910.
Colbert, D.T., Miller, W.H., A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method. J. Chem. Phys. 96 (1992), 1982–1991.
Nikodem, A., Levine, R.D., Remacle, F., Quantum nuclear dynamics pumped and probed by ultrafast polarization controlled steering of a coherent electronic state in LiH. J. Phys. Chem. A, 2016.
Nikodem, A., Levine, R.D., Remacle, F., Spatial and temporal control of populations, branching ratios, and electronic coherences in LiH by a single one-cycle infrared pulse. Phys. Rev. A, 95, 2017, 053404.
Hoffman, J.D., Numerical Methods for Engineers and Scientists. 2001, Marcel Dekker, Basel.
Mignolet, B., Levine, R.D., Remacle, F., Control of electronic dynamics visualized by angularly resolved photoelectron spectra: a dynamical simulation with an IR pump and XUV attosecond-pulse-train probe. Phys. Rev. A, 89, 2014, 021403.
Knowles, P.J., Werner, H.-J., An efficient second-order MC SCF method for long configuration expansions. Chem. Phys. Lett. 115 (1985), 259–267.
H.-J. Werner, P.J. Knowles, G. Knizia, F.R. Manby, M. Schutz, MOLPRO, a package of ab initio programs, 2015.
Holka, F., Szalay, P.G., Fremont, J., Rey, M., Peterson, K.A., Tyuterev, V.G., Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues. J. Chem. Phys., 134, 2011, 094306.
Frigo, M., Johnson, S.G., The design and Implementation of FFTW3. Proc. IEEE 93 (2005), 216–231.
