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Manuscript Title: DMTDHF: A full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields
Authors: Bin Zhang, Jianmin Yuan, Zengxiu Zhao
Program title: DMTDHF
Catalogue identifier: AEWN_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 194(2015)84
Programming language: Fortran 2003.
Computer: All computers with a Fortran compiler supporting at least Fortran 2003.
Operating system: All operating systems with such a compiler. The makefile depends on a Unix-like system and needs modification under Windows.
Has the code been vectorised or parallelized?: The program is able to run both in sequential and parallel mode. For parallel running, the number of processors can be arbitrary.
RAM: Several GBs, depends on the size of the molecules and the number of DVR basis functions.
Keywords: Diatomic molecule, TDHF, strong field ionization, HHG, etc.
PACS: 33.80.Rv, 42.50.Hz, 42.65.Ky.
Classification: 16.1, 16.2, 16.6.

External routines: BLAS, LAPACK, FFTW3, MPI

Nature of problem:
The investigation of molecules interacting with intense laser pulses requires non-perturbative theoretical treatment. It has been evidenced that multiorbital and multipole effects come into play for strong-field physics, while the direct numerical integration of TDSE is computationally prohibitive for systems with more than two electrons. TDHF goes beyond the SAE approach and includes the response to the field of all electrons, which is helpful to resolve the multielectron effects from the collective response of electrons.

Solution method:
The package uses the prolate spheroidal coordinates, together with the finite-elements method and discrete-variable representation, while short iterative lanczos algorithm is employed for the time propagation.

Currently, the spin-restricted form of TDHF is implemented, which can be applied to closed-shell molecules. However, the extension to spin-unrestricted form is straight forward.

Unusual features:
Due to the prolate spheroidal coordinates, the coulomb potential is treated accurately. The calculations can converge with only a mild number of basis functions and are highly efficient due to the nature of DVR functions in calculation of the two-electron integrals.

Running time:
The running time depends on the size of the molecules, the number of basis functions, the duration of laser pulses, and the number of processors used. Depending on these factors, it can vary between a few hours and weeks.