Questions tagged [mctdh]

For questions about the Multi-configuration time-dependent Hartree (MCTDH) method

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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 ...
Peter234's user avatar
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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: ...
Paulie Bao's user avatar
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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 ...
Paulie Bao's user avatar
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6 votes
2 answers
172 views

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 ...
Paulie Bao's user avatar
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9 votes
1 answer
196 views

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 ...
Paulie Bao's user avatar
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15 votes
2 answers
150 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 ...
Paulie Bao's user avatar
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