502 citations · 1k across the 26 of their papers we have counts for
5 papers · 1 filter
Octahedral tilting and B-site off-centering in halide perovskites are not coupled
Colin M. Hylton-Farrington, Richard C. Remsing
Metal halide perovskites show exceptional potential for solar energy, thermoelectrics, catalysis, and other photochemical technologies, with performance rooted in electronic struct…
Electronic Paddlewheels Impact the Dynamics of Superionic Conduction in AgI
Harender S. Dhattarwal, Richard C. Remsing
Solid-state ion conductors hold promise as next generation battery materials. To realize their full potential, an understanding of atomic-scale ion conduction mechanisms is needed,…
Dynamic Local Symmetry Fluctuations of Electron Density in Halide Perovskites
Colin M. Hylton-Farrington, Richard C. Remsing
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical application…
Liquid-liquid Phase transitions in silicon
M. W. C. Dharma-wardana, Dennis D. Klug, Richard C. Remsing
We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate…
SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
Jianwei Sun, Richard C. Remsing, Yubo Zhang +9
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio mol…