Speaker
Description
In this study, we consider the treatments of short-range and long-range interactions in solid oxygen at the epsilon-zeta phase transition using the Hubbard U and van der Waals dispersion, respectively. We show that the London dispersion may correctly capture the nonlocal interactions in solid oxygen instead of the Hartree-Fock exchange [1]. The nonlocal effect is expected to be dominant at below 20 GPa. A correct treatment of the local and nonlocal interactions on an equal footing is, thus, important to study the solid oxygen. A comparison of a direct van der Waals correction vdW-D and nonlocal two-body correlation functionals vdW-DF with the nonlocal Hartree-Fock exchange in hybrid functionals [2] will be presented.
References
[1] Le The Anh, Phys. Chem. Chem. Phys. 25, 25654 (2023).
[2] A. J. Ochoa-Calle, Chem. Theory Comput. 11, 3 (2015).
