Questions tagged [mctdh]
For questions about the Multi-configuration time-dependent Hartree (MCTDH) method
6
questions
10
votes
1
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Time Evolution of the Hartree-Fock Wave Function
The Hartree-Fock Hamiltonian is given by
$$
\hat{H} = \sum_i \hat{h}_i + \frac{1}{2}\sum_i\sum_j \left[\hat{J}_{ij} - \hat{K}_{ij}\right]
$$
and by choosing a basis, the Hamiltonian can be written in ...
- 187
3
votes
0
answers
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Error message on MCTDH block relaxation calculation
I am running a MCTDH block relaxation for vibronic models and got the following error message:
ERROR in subroutine rdavstep:
Illegal integration order
My input file is as follow:
...
- 3,813
4
votes
1
answer
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How to calculate state population from MCTDH?
In this reference, the author investigates electronic population dynamics from a MCTDH calculation. My question is how to generate state populations over time from an MCTDH calculation? Is there a ...
- 3,813
6
votes
2
answers
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How is MCTDH derived?
In the multi-configurational time-dependent Hartree (MCTDH) method, the equation of motion is derived from the time-dependent Schrödinger equation by substituting the wavefunction ansatz expanded in a ...
- 3,813
9
votes
1
answer
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How to construct the single particle function (SPF) basis in MCTDH?
In the multi-configurational time-dependent Hartree (MCTDH) theory, one essential step that reduces the memory and time cost is to form a single particle function (SPF) basis ansatz as shown in ...
- 3,813
15
votes
2
answers
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views
What is the largest system for which vibrationally resolved electronic spectra have been simulated using ML-MCTDH?
Multi-layer Multi-configuration time-dependent Hartree (ML-MCTDH) is a method widely used for simulation of vibrationally resolved electronic spectra that incorporate the coupling between vibrational ...
- 3,813