Programs in Physics & Physical Chemistry
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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_0|
Distribution 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.|
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.
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 ), must be provided in the eigenbasis of the problem as input.
The present program is restricted to a 1Se initial state and linearly polarized light. This is the most common situation experimentally, but a generalization is straightforward.
Several hours, depending on the number of threads used.
|||X. Guan, O. Zatsarinny, K. Bartschat, B. I. Schneider, J. Feist, and C. J. Noble, Phys. Rev. A 76, 053411 (2007).|
|||X. Guan, C. J. Noble, O. Zatsarinny, K. Bartschat, and B. I. Schneider, Phys. Rev. A 78, 053402 (2008).|
|||O. Zatsarinny, Comp. Phys. Commun. 174, 273 (2006).|
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