Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1180470
- Grant/Contract Number:
- DESC0007182; AC02-05CH11231
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review A - Atomic, Molecular, and Optical Physics
- Additional Journal Information:
- Journal Name: Physical Review A - Atomic, Molecular, and Optical Physics Journal Volume: 91 Journal Issue: 1; Journal ID: ISSN 1050-2947
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Haxton, Daniel J., and McCurdy, C. William. Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method. United States: N. p., 2015.
Web. doi:10.1103/PhysRevA.91.012509.
Haxton, Daniel J., & McCurdy, C. William. Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method. United States. https://doi.org/10.1103/PhysRevA.91.012509
Haxton, Daniel J., and McCurdy, C. William. Tue .
"Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method". United States. https://doi.org/10.1103/PhysRevA.91.012509.
@article{osti_1180470,
title = {Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method},
author = {Haxton, Daniel J. and McCurdy, C. William},
abstractNote = {},
doi = {10.1103/PhysRevA.91.012509},
journal = {Physical Review A - Atomic, Molecular, and Optical Physics},
number = 1,
volume = 91,
place = {United States},
year = {Tue Jan 20 00:00:00 EST 2015},
month = {Tue Jan 20 00:00:00 EST 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevA.91.012509
https://doi.org/10.1103/PhysRevA.91.012509
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 54 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Solving Complex-Valued Linear Systems via Equivalent Real Formulations
journal, January 2001
- Day, David; Heroux, Michael A.
- SIAM Journal on Scientific Computing, Vol. 23, Issue 2
Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model Hamiltonian
journal, January 1999
- Raab, A.; Worth, G. A.; Meyer, H. -D.
- The Journal of Chemical Physics, Vol. 110, Issue 2
Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl
journal, September 1992
- Manthe, U.; Meyer, H. ‐D.; Cederbaum, L. S.
- The Journal of Chemical Physics, Vol. 97, Issue 5
Note on Exchange Phenomena in the Thomas Atom
journal, July 1930
- Dirac, P. A. M.
- Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 26, Issue 3
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics
journal, June 2013
- Miyagi, Haruhide; Madsen, Lars Bojer
- Physical Review A, Vol. 87, Issue 6
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy
journal, May 2012
- Westermann, Till; Manthe, Uwe
- The Journal of Chemical Physics, Vol. 136, Issue 20
Numerically exact quantum dynamics of bosons with time-dependent interactions of harmonic type
journal, December 2012
- Lode, Axel U. J.; Sakmann, Kaspar; Alon, Ofir E.
- Physical Review A, Vol. 86, Issue 6
Coherent Ultrafast Core-Hole Correlation Spectroscopy: X-Ray Analogues of Multidimensional NMR
journal, October 2007
- Schweigert, Igor V.; Mukamel, Shaul
- Physical Review Letters, Vol. 99, Issue 16
Resonance properties of complex-rotated hamiltonians
journal, December 1978
- Moiseyev, N.; Certain, P. R.; Weinhold, F.
- Molecular Physics, Vol. 36, Issue 6
Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions
journal, May 2008
- Kato, Tsuyoshi; Kono, Hirohiko
- The Journal of Chemical Physics, Vol. 128, Issue 18
An efficient and robust integration scheme for the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method
journal, November 1997
- Beck, M. H.; Meyer, H. -D.
- Zeitschrift f�r Physik D Atoms, Molecules and Clusters, Vol. 42, Issue 2
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
journal, August 1988
- Olsen, Jeppe; Roos, Björn O.; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 89, Issue 4
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis
journal, June 2014
- Miyagi, Haruhide; Madsen, Lars Bojer
- Physical Review A, Vol. 89, Issue 6
Nonsequential double ionization of N in a near-single-cycle laser pulse
journal, August 2013
- Kübel, M.; Kling, Nora G.; Betsch, K. J.
- Physical Review A, Vol. 88, Issue 2
Ultrafast population transfer to excited valence levels of a molecule driven by x-ray pulses
journal, November 2014
- Haxton, D. J.; McCurdy, C. W.
- Physical Review A, Vol. 90, Issue 5
Breaking the resilience of a two-dimensional Bose-Einstein condensate to fragmentation
journal, October 2014
- Klaiman, Shachar; Lode, Axel U. J.; Streltsov, Alexej I.
- Physical Review A, Vol. 90, Issue 4
Time-dependent variational principle with constraints for parametrized wave functions
journal, August 2004
- Ohta, Katsuhisa
- Physical Review A, Vol. 70, Issue 2
Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules
journal, June 2011
- Haxton, D. J.; Lawler, K. V.; McCurdy, C. W.
- Physical Review A, Vol. 83, Issue 6
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
journal, January 2000
- Beck, M.
- Physics Reports, Vol. 324, Issue 1
Role of Excited States in the Splitting of a Trapped Interacting Bose-Einstein Condensate by a Time-Dependent Barrier
journal, July 2007
- Streltsov, Alexej I.; Alon, Ofir E.; Cederbaum, Lorenz S.
- Physical Review Letters, Vol. 99, Issue 3
Coupled-cluster computations of atomic nuclei
journal, September 2014
- Hagen, G.; Papenbrock, T.; Hjorth-Jensen, M.
- Reports on Progress in Physics, Vol. 77, Issue 9
Time-dependent rotated hartree approach
journal, January 1987
- Kucar, J.; Meyer, H. -D.; Cederbaum, L. S.
- Chemical Physics Letters, Vol. 140, Issue 5
Ionization of and H 2 + in intense laser fields: Excited state dynamics
journal, July 2009
- Kato, T.; Kono, H.; Kanno, M.
- Laser Physics, Vol. 19, Issue 8
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains
journal, June 2011
- Miranda, R. P.; Fisher, A. J.; Stella, L.
- The Journal of Chemical Physics, Vol. 134, Issue 24
Pump and probe ultrafast electron dynamics in LiH: a computational study
journal, February 2008
- Nest, M.; Remacle, F.; Levine, R. D.
- New Journal of Physics, Vol. 10, Issue 2
Time-dependent restricted-active-space self-consistent-field singles method for many-electron dynamics
journal, April 2014
- Miyagi, Haruhide; Bojer Madsen, Lars
- The Journal of Chemical Physics, Vol. 140, Issue 16
A variational solution of the time-dependent Schrodinger equation
journal, January 1964
- McLachlan, A. D.
- Molecular Physics, Vol. 8, Issue 1
Time-dependent approach to electronically excited states of molecules with the multiconfiguration time-dependent Hartree-Fock method
journal, June 2007
- Nest, M.; Padmanaban, R.; Saalfrank, P.
- The Journal of Chemical Physics, Vol. 126, Issue 21
The multi-configurational time-dependent Hartree approach
journal, January 1990
- Meyer, H. -D.; Manthe, U.; Cederbaum, L. S.
- Chemical Physics Letters, Vol. 165, Issue 1
On the equivalence of time-dependent variational principles
journal, September 1988
- Broeckhove, J.; Lathouwers, L.; Kesteloot, E.
- Chemical Physics Letters, Vol. 149, Issue 5-6
Multiconfigurational time-dependent Hartree method to describe particle loss due to absorbing boundary conditions
journal, August 2011
- Kvaal, Simen
- Physical Review A, Vol. 84, Issue 2
Time‐dependent approach to semiclassical dynamics
journal, February 1975
- Heller, Eric J.
- The Journal of Chemical Physics, Vol. 62, Issue 4
Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling
journal, September 1998
- Moiseyev, N.
- Physics Reports, Vol. 302, Issue 5-6
Time‐dependent rotated Hartree: Formal development
journal, June 1988
- Meyer, H. ‐D.; Kučar, J.; Cederbaum, L. S.
- Journal of Mathematical Physics, Vol. 29, Issue 6
A Time-Dependent Multi-Determinant Approach to Nuclear Dynamics
journal, June 2013
- Puddu, G.
- International Journal of Modern Physics E, Vol. 22, Issue 06
Ab initio quantum dynamics using coupled-cluster
journal, May 2012
- Kvaal, Simen
- The Journal of Chemical Physics, Vol. 136, Issue 19
Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields
journal, August 2013
- Sato, Takeshi; Ishikawa, Kenichi L.
- Physical Review A, Vol. 88, Issue 2
Generic regimes of quantum many-body dynamics of trapped bosonic systems with strong repulsive interactions
journal, June 2014
- Streltsova, Oksana I.; Alon, Ofir E.; Cederbaum, Lorenz S.
- Physical Review A, Vol. 89, Issue 6
Single Shot Spatial and Temporal Coherence Properties of the SLAC Linac Coherent Light Source in the Hard X-Ray Regime
journal, January 2012
- Gutt, C.; Wochner, P.; Fischer, B.
- Physical Review Letters, Vol. 108, Issue 2
Time-dependent multiconfiguration theory for describing molecular dynamics in diatomic-like molecules
journal, October 2009
- Kato, Tsuyoshi; Yamanouchi, Kaoru
- The Journal of Chemical Physics, Vol. 131, Issue 16
Ionization dynamics of extended multielectron systems
journal, October 2004
- Kitzler, M.; Zanghellini, J.; Jungreuthmayer, Ch.
- Physical Review A, Vol. 70, Issue 4
Relaxation of a system with a conical intersection coupled to a bath: A benchmark 24-dimensional wave packet study treating the environment explicitly
journal, September 1998
- Worth, G. A.; Meyer, H. -D.; Cederbaum, L. S.
- The Journal of Chemical Physics, Vol. 109, Issue 9
Unified view on multiconfigurational time propagation for systems consisting of identical particles
journal, October 2007
- Alon, Ofir E.; Streltsov, Alexej I.; Cederbaum, Lorenz S.
- The Journal of Chemical Physics, Vol. 127, Issue 15
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states
journal, June 2011
- Miranda, R. P.; Fisher, A. J.; Stella, L.
- The Journal of Chemical Physics, Vol. 134, Issue 24
The multi-configuration electron–nuclear dynamics method
journal, April 2009
- Nest, M.
- Chemical Physics Letters, Vol. 472, Issue 4-6
Optimization of nonlinear wave function parameters
journal, January 2006
- Shepard, Ron; Minkoff, Michael
- International Journal of Quantum Chemistry, Vol. 106, Issue 15
Time-dependent coupled-cluster method for atomic nuclei
journal, July 2012
- Pigg, D. A.; Hagen, G.; Nam, H.
- Physical Review C, Vol. 86, Issue 1
Variational principles and linked-cluster exp S expansions for static and dynamic many-body problems
journal, December 1983
- Arponen, Jouko
- Annals of Physics, Vol. 151, Issue 2
The multi-configuration electron-nuclear dynamics method applied to LiH
journal, February 2012
- Ulusoy, Inga S.; Nest, Mathias
- The Journal of Chemical Physics, Vol. 136, Issue 5
Two-photon ionization of helium studied with the multiconfigurational time-dependent Hartree–Fock method
journal, February 2011
- Hochstuhl, David; Bonitz, Michael
- The Journal of Chemical Physics, Vol. 134, Issue 8
Single photoionization of Be and HF using the multiconfiguration time-dependent Hartree-Fock method
journal, July 2012
- Haxton, D. J.; Lawler, K. V.; McCurdy, C. W.
- Physical Review A, Vol. 86, Issue 1
An efficient first-order CASSCF method based on the renormalized Fock-operator technique
journal, January 1989
- Meier, U.; Staemmler, V.
- Theoretica Chimica Acta, Vol. 76, Issue 2
Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method
journal, June 2003
- Meyer, Hans-Dieter; Worth, Graham A.
- Theoretical Chemistry Accounts, Vol. 109, Issue 5
Complex Coordinates in the Theory of Atomic and Molecular Structure and Dynamics
journal, October 1982
- Reinhardt, W. P.
- Annual Review of Physical Chemistry, Vol. 33, Issue 1
Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
journal, February 2012
- Lin, Lin; Lu, Jianfeng; Ying, Lexing
- Journal of Computational Physics, Vol. 231, Issue 4
Accurate wave packet propagation for large molecular systems: The multiconfiguration time-dependent Hartree (MCTDH) method with selected configurations
journal, May 2000
- Worth, G. A.
- The Journal of Chemical Physics, Vol. 112, Issue 19