234 citations · 238 across the 4 of their papers we have counts for
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Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
Harshan Reddy Gopidi, Ruiqi Zhang, Yanyong Wang +5
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlati…
Towards chemical accuracy for chemi- and physisorption with an efficient density functional
Manish Kothakonda, Ruiqi Zhang, Jinliang Ning +4
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challengi…
Revealing the role of van der Waals interactions in thiophene adsorption on copper surfaces
Abhirup Patra, Adrienn Ruzsinszky
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecu…
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
Abhirup Patra, Jefferson E. Bates, Jianwei Sun +1
We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of t…