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physics.comp-ph2015★ 62 cited
ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
Wenhui Mi, Xuecheng Shao, Chuanxun Su +8
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost.…
physics.comp-ph2012★ 930 cited
Superconductive "sodalite"-like clathrate calcium hydride at high pressures
Hui Wang, John S. Tse, Kaori Tanaka +2
Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity ar…