ALTDSE: An Arnoldi-Lanczos program to solve the time-dependent Schrodinger equation
We describe a general ab initio and non-perturbative method to solve the time-dependent Schrodinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom. While the field-free Hamiltonian and the dipole matrices may be generated using an arbitrary primitive basis, they are assumed to have been transformed to the eigenbasis of the problem before the solution of the TDSE is propagated in time using the Arnoldi-Lanczos method. Probabilities for survival of the ground state, excitation, and single ionization can be extracted from the propagated wavefunction. Program summary Program title: ALTDSE Catalogue identifier: AEDM_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEDM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2154 No. of bytes in distributed program, including test data, etc.: 30827 Distribution format: tar.gz 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 vectorized 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. Classification: 2.5 External routines: LAPACK, BLAS Nature of problem: We describe a computer program for a general ob initio and non-perturbative method to solve the time-dependent Schrodinger 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 call 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 all 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, C.J. Noble, Phys. Rev. A 76 (2007) 053411. [2] X. Guan, CJ. Noble, O. Zatsarinny, K. Bartschat, B.I. Schneider, Phys. Rev. A 78 (2008) 053402. [3] O. Zatsarinny, Comput. Phys. Comm. 174 (2006) 273. (C) 2009 Elsevier B.V. All rights reserved.
arnoldi-lanczos time-dependent schrodinger equation attosecond intense laser-atom interactions