2 papers
physics.chem-ph2026
Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfaces
Neung-Kyung Yu, Johannes Voss, Andrew J. Medford
We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functio…
cond-mat.mtrl-sci2024
Assessing exchange-correlation functionals for heterogeneous catalysis of nitrogen species
Honghui Kim, Neung-Kyung Yu, Nianhan Tian +1
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using he…