Questions tagged [mctdh]
For questions about the Multi-configuration time-dependent Hartree (MCTDH) method
4
questions
5
votes
1answer
134 views
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 ...
6
votes
2answers
147 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 ...
9
votes
1answer
145 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 ...
14
votes
2answers
120 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 ...