A new version of fermion coupled coherent states method: Theory and applications in simulation of two-electron systems
| Autor: | Mohammadreza Eidi, Nader Morshedian, Ali Reza Niknam, Mohsen Vafaee |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Helium atom
Atomic Physics (physics.atom-ph) FOS: Physical sciences General Physics and Astronomy 02 engineering and technology Physics and Astronomy(all) 01 natural sciences Physics - Atomic Physics chemistry.chemical_compound Physics - Chemical Physics 0103 physical sciences Coherent states in mathematical physics Physical and Theoretical Chemistry 010306 general physics Wave function Quantum Chemical Physics (physics.chem-ph) Physics Quantum Physics Fermion Computational Physics (physics.comp-ph) 021001 nanoscience & nanotechnology Grid Potential energy chemistry Quantum electrodynamics Coherent states Quantum Physics (quant-ph) 0210 nano-technology Physics - Computational Physics |
| Zdroj: | Chemical Physics Letters. 653:60-66 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2016.04.054 |
| Popis: | We report a new version of fermion coupled coherent states method (FCCS-II) to simulate two-electron systems based on a self-symmetrized six-dimensional (6D) coherent states grid. Unlike the older fermion coupled coherent states method (FCCS-I), FCCS-II does not need any new equations in comparison with the coupled coherent states method. FCCS-II uses a simpler and more efficient approach for symmetrizing the spatial wave function in the simulation of fermionic systems. This method, has significantly increased the speed of computations and give us the capability to simulate the quantum systems with the larger CS grids. We apply FCCS-II to simulate the Helium atom and the Hydrogen molecule based on grids with a large numbers of coherent states. FCCS-II with a relatively low number of CS gives a potential energy curve for H2 that is very close to the exact potential curve. Moreover, we have re-derived all the important equations of the FCCS-I method. Comment: 22 pages, 6 figures |
| Databáze: | OpenAIRE |
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