Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations
- We compare two methods for creating stochastic temperature wave functions that can be used for Multi-Configuration Time-Dependent Hartree (MCTDH) simulations. In the first method, the MCTDH coefficients are chosen randomly, while the other method uses a single Hartree product of random single-particle functions (SPFs). We find that using random SPFs dramatically improves convergence for a model system for surface sticking.
| Author details: | Ute Lorenz, Peter SaalfrankORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1063/1.4862739 |
| ISSN: | 0021-9606 |
| ISSN: | 1089-7690 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/25669504 |
| Title of parent work (English): | The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr |
| Publisher: | American Institute of Physics |
| Place of publishing: | Melville |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2014 |
| Publication year: | 2014 |
| Release date: | 2017/03/27 |
| Volume: | 140 |
| Issue: | 4 |
| Number of pages: | 5 |
| Funding institution: | Deutsche Forschungsgemeinschaft (DFG) [Sa 547/9] |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Geowissenschaften |
| Peer review: | Referiert |
