Aodong Liu

icon indicating a website link https://aodongliu.github.io icon indicating an email [email protected]

icon company University of Washington icon location Seattle icon location 4th Year Chemistry PhD student at University of Washington

Results 1 issues of Aodong Liu

Implement NEO-DFT on host

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This PR adds functionality to do electron-proton correlation (EPC) functional in GauXC, thus allowing nuclear-electronic orbital (NEO) DFT calculations. Changes: - Modified `loadBalancer` to store 2 basis. - Modified `XCIntegrator`...