Wavepacket dynamics and the multi-configurational time-dependent Hartree approach

Manthe U (2017)
JOURNAL OF PHYSICS-CONDENSED MATTER 29(25): 253001.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
Multi-configurational time-dependent Hartree (MCTDH) based approaches are efficient, accurate, and versatile methods for high-dimensional quantum dynamics simulations. Applications range from detailed investigations of polyatomic reaction processes in the gas phase to high-dimensional simulations studying the dynamics of condensed phase systems described by typical solid state physics model Hamiltonians. The present article presents an overview of the different areas of application and provides a comprehensive review of the underlying theory. The concepts and guiding ideas underlying the MCTDH approach and its multi-mode and multi-layer extensions are discussed in detail. The general structure of the equations of motion is highlighted. The representation of the Hamiltonian and the correlated discrete variable representation (CDVR), which provides an efficient multi-dimensional quadrature in MCTDH calculations, are discussed. Methods which facilitate the calculation of eigenstates, the evaluation of correlation functions, and the efficient representation of thermal ensembles in MCTDH calculations are described. Different schemes for the treatment of indistinguishable particles in MCTDH calculations and recent developments towards a unified multi-layer MCTDH theory for systems including bosons and fermions are discussed.
Stichworte
multi-layer wavefunction representations; statistical sampling; thermal; ensembles; quantum dynamics; indistinguishable particles
Erscheinungsjahr
2017
Zeitschriftentitel
JOURNAL OF PHYSICS-CONDENSED MATTER
Band
29
Ausgabe
25
Art.-Nr.
253001
ISSN
0953-8984
eISSN
1361-648X
Page URI
https://pub.uni-bielefeld.de/record/2912335

Zitieren

Manthe U. Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER. 2017;29(25): 253001.
Manthe, U. (2017). Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER, 29(25), 253001. doi:10.1088/1361-648X/aa6e96
Manthe, Uwe. 2017. “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”. JOURNAL OF PHYSICS-CONDENSED MATTER 29 (25): 253001.
Manthe, U. (2017). Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER 29:253001.
Manthe, U., 2017. Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER, 29(25): 253001.
U. Manthe, “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”, JOURNAL OF PHYSICS-CONDENSED MATTER, vol. 29, 2017, : 253001.
Manthe, U.: Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER. 29, : 253001 (2017).
Manthe, Uwe. “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”. JOURNAL OF PHYSICS-CONDENSED MATTER 29.25 (2017): 253001.

2 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics.
Falahati K, Tamura H, Burghardt I, Huix-Rotllant M., Nat Commun 9(1), 2018
PMID: 30374057

182 References

Daten bereitgestellt von Europe PubMed Central.


AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane.
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U., Angew. Chem. Int. Ed. Engl. 53(4), 2013
PMID: 24307593

AUTHOR UNKNOWN, 0
Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect.
Saab M, Sala M, Lasorne B, Gatti F, Guerin S., J Chem Phys 141(13), 2014
PMID: 25296791

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Quantum Dynamics Simulations Reveal Vibronic Effects on the Optical Properties of [n]Cycloparaphenylenes.
Reddy VS, Camacho C, Xia J, Jasti R, Irle S., J Chem Theory Comput 10(9), 2014
PMID: 26588546
Theoretical investigation of the infrared spectra of the H5(+) and D5(+) cations.
Valdes A, Prosmiti R., J Phys Chem A 117(39), 2013
PMID: 23390977
Photophysics of fluorinated benzene. III. Hexafluorobenzene.
Mondal T, Reddy SR, Mahapatra S., J Chem Phys 137(5), 2012
PMID: 22894352

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Multilayer Multiconfiguration Time-Dependent Hartree Theory.
Wang H., J Phys Chem A 119(29), 2015
PMID: 26020459

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
First-principles theory for the H + CH4 --> H2 + CH3 reaction.
Wu T, Werner HJ, Manthe U., Science 306(5705), 2004
PMID: 15618512
Accurate quantum calculations of the reaction rates for H/D+CH4.
van Harrevelt R, Nyman G, Manthe U., J Chem Phys 126(8), 2007
PMID: 17343444
Thermochemistry and accurate quantum reaction rate calculations for H2/HD/D2 + CH3.
Nyman G, van Harrevelt R, Manthe U., J Phys Chem A 111(41), 2007
PMID: 17547382
Loss of Memory in H + CH4 → H2 + CH3 State-to-State Reactive Scattering.
Welsch R, Manthe U., J Phys Chem Lett 6(3), 2015
PMID: 26261943
Dynamics and infrared spectroscopy of the protonated water dimer.
Vendrell O, Gatti F, Meyer HD., Angew. Chem. Int. Ed. Engl. 46(36), 2007
PMID: 17676569

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Simulation of a complex spectrum: interplay of five electronic states and 21 vibrational degrees of freedom in C5H4 +.
Markmann A, Worth GA, Mahapatra S, Meyer HD, Koppel H, Cederbaum LS., J Chem Phys 123(20), 2005
PMID: 16351259

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

Li, J Phys Condens Matter 27(), 2015

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Few-boson dynamics in double wells: from single-atom to correlated pair tunneling.
Zollner S, Meyer HD, Schmelcher P., Phys. Rev. Lett. 100(4), 2008
PMID: 18352242

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

Zanghellini, Laser Phys 13(), 2003

AUTHOR UNKNOWN, 0
The multiconfiguration time-dependent Hartree-Fock method for quantum chemical calculations.
Nest M, Klamroth T, Saalfrank P., J Chem Phys 122(12), 2005
PMID: 15836364
Unified view on multiconfigurational time propagation for systems consisting of identical particles.
Alon OE, Streltsov AI, Cederbaum LS., J Chem Phys 127(15), 2007
PMID: 17949128

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
The multi-configuration electron-nuclear dynamics method applied to LiH.
Ulusoy IS, Nest M., J Chem Phys 136(5), 2012
PMID: 22320730
Formation and dynamics of many-boson fragmented states in one-dimensional attractive ultracold gases.
Streltsov AI, Alon OE, Cederbaum LS., Phys. Rev. Lett. 100(13), 2008
PMID: 18517920
How an interacting many-body system tunnels through a potential barrier to open space.
Lode AU, Streltsov AI, Sakmann K, Alon OE, Cederbaum LS., Proc. Natl. Acad. Sci. U.S.A. 109(34), 2012
PMID: 22869703

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Dynamics of a two-level system coupled to a bath of spins.
Wang H, Shao J., J Chem Phys 137(22), 2012
PMID: 23249041

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Density matrix formulation for quantum renormalization groups.
White SR., Phys. Rev. Lett. 69(19), 1992
PMID: 10046608
Thermodynamic limit of density matrix renormalization.
Ostlund S, Rommer S., Phys. Rev. Lett. 75(19), 1995
PMID: 10059611

AUTHOR UNKNOWN, 0
Critical and strong-coupling phases in one- and two-bath spin-boson models.
Guo C, Weichselbaum A, von Delft J, Vojta M., Phys. Rev. Lett. 108(16), 2012
PMID: 22680701
Tensor decomposition in post-Hartree-Fock methods. I. Two-electron integrals and MP2.
Benedikt U, Auer AA, Espig M, Hackbusch W., J Chem Phys 134(5), 2011
PMID: 21303103
Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.
Khoromskaia V, Khoromskij BN., Phys Chem Chem Phys 17(47), 2015
PMID: 26016539

Schneider, J Comput Math 27(), 2009

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Calculating vibrational spectra of molecules using tensor train decomposition.
Rakhuba M, Oseledets I., J Chem Phys 145(12), 2016
PMID: 27782616

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

Lubich, Appl. Math. Res. Express (), 2015

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Vibrational dynamics of the CH4·F- complex.
Wodraszka R, Palma J, Manthe U., J Phys Chem A 116(46), 2012
PMID: 22731911

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate.
Andersson S, Nyman G, Arnaldsson A, Manthe U, Jonsson H., J Phys Chem A 113(16), 2009
PMID: 19275158
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.
van Harrevelt R, Honkala K, Norskov JK, Manthe U., J Chem Phys 122(23), 2005
PMID: 16008468

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
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