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Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
Sam Azadi1, George H Booth1, Thomas D Kühne2
1Department of Physics, King's College London, Strand, WC2R 2LS London, United Kingdom.
We numerically studied the equation of state for body-centered-cubic (BCC) hydrogen using advanced quantum methods. Results show good agreement across various techniques for equilibrium cell volumes in the BCC phase.
Area of Science:
- Computational physics
- Quantum chemistry
- Materials science
Background:
- Understanding the equation of state for hydrogen is crucial for planetary science and high-pressure physics.
- Crystalline hydrogen phases, particularly body-centered-cubic (BCC) hydrogen, are of significant theoretical interest.
Purpose of the Study:
- To numerically investigate the equation of state of crystalline BCC hydrogen.
- To validate results by employing a diverse set of complementary many-body wave function methods.
Main Methods:
- Utilized continuum stochastic techniques: fixed-node diffusion quantum Monte Carlo (FN-DMC) and variational quantum Monte Carlo (VMC).
- Employed Hilbert space stochastic method: full configuration-interaction quantum Monte Carlo (FCIQMC).
- Applied periodic coupled-cluster (CC) methods.
Main Results:
- All employed methods showed good agreement for the equilibrium cell volumes of BCC hydrogen.
- Extrapolation to complete basis set and supercell size limits provided confidence in the obtained results.
- Demonstrated the reliability of combining different quantum many-body methods.
Conclusions:
- The study provides reliable equation of state data for BCC hydrogen.
- The convergence of multiple advanced computational methods validates the findings.
- This work contributes to the understanding of high-pressure hydrogen phases.
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