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cond-mat.mtrl-sci2023
Challenges for density functional theory in simulating metal-metal singlet bonding: a case study of dimerized VO2
Yubo Zhang, Da Ke, Junxiong Wu +5
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. Thi…
physics.chem-ph2023
Capturing the electron-electron cusp with the coupling-constant averaged exchange-correlation hole: A case study for Hooke's atoms
Lin Hou, Tom J. P. Irons, Yanyong Wang +3
In density functional theory the exchange-correlation (XC) energy functional can be defined exactly through the coupling-constant () averaged XC hole $\bar{n}_\text{xc}(\mathbf{…