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Local Entanglement of Electrons in 1D Hydrogen Molecule
1Physics Department, Sofia University, 1164 Sofia, Bulgaria.
Quantum entanglement entropy in hydrogen molecules increases with inter-nuclear distance. Unlike energy, entropy shows no peak at stable distances, highlighting different sensitivities to electron interactions.
Area of Science:
- Quantum chemistry
- Condensed matter physics
Background:
- Quantum entanglement entropy quantifies correlations between particles.
- Understanding electron interactions is crucial for molecular properties.
Purpose of the Study:
- To quantify the local quantum entanglement entropy of electrons in a one-dimensional hydrogen molecule.
- To investigate the relationship between entanglement entropy and inter-nuclear distance.
Main Methods:
- Partitioning of the two-dimensional configuration space.
- Numerically exact quantum Monte Carlo calculations.
- Time-dependent quantum Monte Carlo calculations.
Main Results:
- Both global and local entanglement entropy increase monotonically with inter-nuclear distance.
- Local entropy peaks between nuclei, with decreasing width as distance increases.
- No peculiarity in quantum entropy observed at the stable hydrogen molecule formation distance.
Conclusions:
- Quantum entropy and energy measures exhibit different sensitivities to electron interactions in hydrogen molecules.
- The inter-nuclear distance's explicit role in energy calculations is not directly mirrored in this entropy calculation.
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