skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method

Journal Article · · Physical Review A - Atomic, Molecular, and Optical Physics
;

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
DESC0007182; AC02-05CH11231
OSTI ID:
1180470
Journal Information:
Physical Review A - Atomic, Molecular, and Optical Physics, Journal Name: Physical Review A - Atomic, Molecular, and Optical Physics Vol. 91 Journal Issue: 1; ISSN 1050-2947
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 54 works
Citation information provided by
Web of Science

References (57)

Solving Complex-Valued Linear Systems via Equivalent Real Formulations journal January 2001
Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model Hamiltonian journal January 1999
Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl journal September 1992
Note on Exchange Phenomena in the Thomas Atom journal July 1930
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics journal June 2013
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy journal May 2012
Numerically exact quantum dynamics of bosons with time-dependent interactions of harmonic type journal December 2012
Coherent Ultrafast Core-Hole Correlation Spectroscopy: X-Ray Analogues of Multidimensional NMR journal October 2007
Resonance properties of complex-rotated hamiltonians journal December 1978
Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions journal May 2008
An efficient and robust integration scheme for the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method journal November 1997
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces journal August 1988
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis journal June 2014
Labs vie for X-ray source journal July 2013
Nonsequential double ionization of N 2 in a near-single-cycle laser pulse journal August 2013
Ultrafast population transfer to excited valence levels of a molecule driven by x-ray pulses journal November 2014
Breaking the resilience of a two-dimensional Bose-Einstein condensate to fragmentation journal October 2014
Time-dependent variational principle with constraints for parametrized wave functions journal August 2004
Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules journal June 2011
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets journal January 2000
Role of Excited States in the Splitting of a Trapped Interacting Bose-Einstein Condensate by a Time-Dependent Barrier journal July 2007
Coupled-cluster computations of atomic nuclei journal September 2014
Time-dependent rotated hartree approach journal January 1987
Ionization of and H 2 + in intense laser fields: Excited state dynamics journal July 2009
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains journal June 2011
Pump and probe ultrafast electron dynamics in LiH: a computational study journal February 2008
Time-dependent restricted-active-space self-consistent-field singles method for many-electron dynamics journal April 2014
A variational solution of the time-dependent Schrodinger equation journal January 1964
Time-dependent approach to electronically excited states of molecules with the multiconfiguration time-dependent Hartree-Fock method journal June 2007
The multi-configurational time-dependent Hartree approach journal January 1990
On the equivalence of time-dependent variational principles journal September 1988
Multiconfigurational time-dependent Hartree method to describe particle loss due to absorbing boundary conditions journal August 2011
Time‐dependent approach to semiclassical dynamics journal February 1975
Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling journal September 1998
Time‐dependent rotated Hartree: Formal development journal June 1988
A Time-Dependent Multi-Determinant Approach to Nuclear Dynamics journal June 2013
Ab initio quantum dynamics using coupled-cluster journal May 2012
Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields journal August 2013
Generic regimes of quantum many-body dynamics of trapped bosonic systems with strong repulsive interactions journal June 2014
Single Shot Spatial and Temporal Coherence Properties of the SLAC Linac Coherent Light Source in the Hard X-Ray Regime journal January 2012
Time-dependent multiconfiguration theory for describing molecular dynamics in diatomic-like molecules journal October 2009
Ionization dynamics of extended multielectron systems journal October 2004
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
Unified view on multiconfigurational time propagation for systems consisting of identical particles journal October 2007
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states journal June 2011
The multi-configuration electron–nuclear dynamics method journal April 2009
Optimization of nonlinear wave function parameters journal January 2006
Time-dependent coupled-cluster method for atomic nuclei journal July 2012
Variational principles and linked-cluster exp S expansions for static and dynamic many-body problems journal December 1983
The multi-configuration electron-nuclear dynamics method applied to LiH journal February 2012
Two-photon ionization of helium studied with the multiconfigurational time-dependent Hartree–Fock method journal February 2011
Single photoionization of Be and HF using the multiconfiguration time-dependent Hartree-Fock method journal July 2012
An efficient first-order CASSCF method based on the renormalized Fock-operator technique journal January 1989
Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method journal June 2003
Complex Coordinates in the Theory of Atomic and Molecular Structure and Dynamics journal October 1982
Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation journal February 2012
Accurate wave packet propagation for large molecular systems: The multiconfiguration time-dependent Hartree (MCTDH) method with selected configurations journal May 2000

Similar Records

Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method
Journal Article · Thu Apr 21 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:1180470
Two-photon ionization of helium studied with the multiconfigurational time-dependent Hartree-Fock method
Journal Article · Mon Feb 28 00:00:00 EST 2011 · Journal of Chemical Physics · OSTI ID:1180470
Optimized pulses for Raman excitation through the continuum: Verification using the multiconfigurational time-dependent Hartree-Fock method
Journal Article · Thu Jul 13 00:00:00 EDT 2017 · Physical Review A · OSTI ID:1180470
+1 more

Related Subjects