Reference.Programs.Main

Programs in the Matlab-Version of WavePacket

All the programs (or, strictly speaking: Matlab functions) listed here are centered around the wavepacket picture of time dependent quantum mechanics: In particular, they solve the time independent and time-dependent Schrödinger equation (TISE and TDSE) as well as the (time-dependent) quantum Liouville-von Neumann equation (LvNE).

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• Note that all WavePacket functions use atomic units throughout.

• For a quick start of your projects using MolDynSim, see the demo section of our MediaWiki.

• For more detailed information on WavePacket data structures, algorithms, etc, see also our Reference Guide.

Position/momentum space representation

• qm_init: Initialize everything
• qm_bound: Perform bound state calculations (solving the TISE)
• qm_propa: Perform wavepacket propagations (solving the TDSE)
• qm_movie: Visualize wavepacket propagations

State space representation

• qm_matrix: Provide matrix (eigen) representations of relevant operators
• qm_abncd: Provide necessary input for bilinear control problem
• qm_control: Solve bilinear control problem (solving the TDSE or solving the LvNE in state space)
• qm_correlate: Retrieve densities from bilinear control problem and get measures of correlation

Dimension reduction by balanced truncation

• qm_balance: Balancing transformation
• qm_truncate: Truncation of balanced representation

General utilities

• qm_setup: Before WavePacket simulations
• qm_cleanup: After WavePacket simulations