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Transferable empirical pseudopotenials from machine learning
Rokyeon Kim, Young-Woo Son
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-r…
Condensation of preformed charge density waves in kagome metals
Changwon Park, Young-Woo Son
Charge density wave (CDW) is a spontaneous spatial modulation of electric charges in solids whose general microscopic descriptions are yet to be completed. Layered kagome metals of…
Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions
Wooil Yang, Seung-Hoon Jhi, Sang-Hoon Lee +1
We study the lattice dynamics of group IV semiconductors using fully ab-initio extended Hubbard functional. The onsite and intersite Hubbard interactions are determined self-consis…
Promising photovoltaic efficiency of a layered silicon oxide crystal SiO
Sejoong Kim, Kisung Chae, Young-Woo Son
Computational searching and screening of new functional materials exploiting earth abundant elements can accelerate developments of their energy applications. Based on a state-of-t…
First-Principles Study of Two-Dimensional Ferroelectrics Using Self-Consistent Hubbard Parameters
Jiawei Huang, Sang-Hoon Lee, Andrew Supka +2
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-dens…
Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions
Sang-Hoon Lee, Young-Woo Son
For fast and accurate calculations of band gaps of solids, we present an {\it ab initio} method that extends the density functional theory plus on-site Hubbard interaction (DFT+…