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Manuscript Title: ALTDSE: An Arnoldi-Lanczos program to solve the time-dependent Schrödinger equation | ||

Authors: Xiaoxu Guan, C.J. Noble, O. Zatsarinny, K. Bartschat, B.I. Schneider | ||

Program title: ALTDSE | ||

Catalogue identifier: AEDM_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 180(2009)2401 | ||

Programming language: Fortran 95. [A Fortran 2003 call to "flush" is used to simplify monitoring the output file during execution. If this function is not available, these statements should be commented out.]. | ||

Computer: Shared-memory machines. | ||

Operating system: Linux, OpenMP. | ||

Has the code been vectorised or parallelized?: Yes | ||

RAM: Several Gb, depending on matrix size and number of processors | ||

Supplementary material: To facilitate the execution of the program, Hamiltonian field-free and dipole matrix files are provided. | ||

Keywords: Time-dependent Schrödinger equation, Arnoldi-Lanczos, attosecond intense laser-atom interactions. | ||

PACS: 32.80.Fb, 32.80.Rm, 42.65.Re. | ||

Classification: 2.5. | ||

External routines: LAPACK, BLAS | ||

Nature of problem:We describe a computer program for a general ab initio and non-perturbative method to solve the time-dependent Schrödinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom [1,2]. The probabilities for survival of the initial state, excitation of discrete states, and single ionization due to multi-photon processes can be obtained. | ||

Solution method:The solution of the TDSE is propagated in time using the Arnoldi-Lanczos method. The field-free Hamiltonian and the dipole matrices, originally generated in an arbitrary basis (e.g., the flexible B-spline R-matrix (BSR) method with non-orthogonal orbitals [3]), must be provided in the eigenbasis of the problem as input. | ||

Restrictions:The present program is restricted to a ^{1}S^{e} initial state and linearly polarized light. This is the most common situation experimentally, but a generalization is straightforward. | ||

Running time:Several hours, depending on the number of threads used. | ||

References: | ||

[1] | X. Guan, O. Zatsarinny, K. Bartschat, B. I. Schneider, J. Feist, and C. J. Noble, Phys. Rev. A 76, 053411 (2007). | |

[2] | X. Guan, C. J. Noble, O. Zatsarinny, K. Bartschat, and B. I. Schneider, Phys. Rev. A 78, 053402 (2008). | |

[3] | O. Zatsarinny, Comp. Phys. Commun. 174, 273 (2006). |

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