4 papers
Time-dependent Orbital-free Density Functional Theory: Background and Pauli kernel approximations
Kaili Jiang, Michele Pavanello
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard…
DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations
Xuecheng Shao, Kaili Jiang, Wenhui Mi +2
In silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kin…
Virial Relations in Density Embedding
Kaili Jiang, Martín A. Mosquera, Yan Oueis +1
The accuracy of charge-transfer excitation energies, solvatochromic shifts and other environmental effects calculated via various density embedding techniques depend critically on…
Constructing a Non-additive Non-interacting Kinetic Energy Functional Approximation for Covalent Bonds from Exact Conditions
Kaili Jiang, Jonathan Nafziger, Adam Wasserman
We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizsäcker (vW) fun…