Abstract
The properties of a hydrogen molecule under spatial confinement are studied by diffusion quantum Monte Carlo simulations. The ground-state energy and the bond length of the molecule are evaluated under an equilibrium spheroidal-box condition. Since the calculations of the ground-state properties for this specific system are exact from the diffusion quantum Monte Carlo simulations, the results obtained here can also serve as a criterion to any approximate or variational method applied to highly correlated electronic systems. The possibility of further work to calculate the vibrational frequency and other pressure-dependent physical quantities is discussed.
Published Version
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