2. Day 2: SOFT, HEOM, TSH and Ehrenfest with Model Hamiltonians
Overview
Teaching: min
Exercises: minQuestions
Objectives
1. Day info
- July 9, 2024, Tuesday
- Where: Clemens Hall 120
- Instructors: Alexey Akimov
2. Model Hamiltonians
2.1. Define model Hamiltonians (60 min)
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Do the tutorial 1_pes_plotting
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Explore the examples of
some model Hamiltonians in Libra -
Tasks:
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define your own 1-D or 2-D model Hamiltonian
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plot the corresponding PESs and NACs
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3. SOFT, TSH and Ehrenfest, and HEOM with Model Hamiltonians
3.1. SOFT calcultaions in Libra (60 min)
Links:
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Do the tutorial 3_soft_propagation
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Tasks:
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explore several options of quantum dynamics propagation in the given tutorial (integrators, parameters, etc.)
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run quantum dynamics for your Hamiltonian, keep it handy - we’ll do TSH calculations with it later.
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Links:
3.2. TSH and Ehrenfest dynamics with 1D model Hamiltonians (120 min)
Links:
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Complete the given tutorials:
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Tasks:
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run the TSH/Ehrenfest calculations for your potential using different methods:
- try developing new recipes: hopping, rescaling, integrators, etc. - try different simulations: initial conditions, sampling, etc. - analyze the computed properties: energies, energy conservation, phase space portraits, etc. - compare to your results to the quantum results obtained in the morning -
set up TSH/Ehrenfest calculations for a spin-boson Hamiltonian with 3 states and some 25 nuclear DOFs, save your results for later
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3.3. HEOM for spin-boson Hamiltonian (60 min)
Links:
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Complete the given tutorial: 1_dynamics_and_lineshapes
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Tasks:
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setup the HEOM calculations with the parameters related to your 3-state spin-boson model Hamiltonian
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compare the HEOM results with those of your TSH calculations obtained in the previous step
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3. Videorecordings
3.1. UB Recording:
3.2. Zoom recordings:
Key Points