126 citations · 316 across the 10 of their papers we have counts for
10 papers
Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory
Lenz Fiedler, Zhandos A. Moldabekov, Xuecheng Shao +4
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulatio…
Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory
Kaili Jiang, Xuecheng Shao, Michele Pavanello
Time-dependent orbital-free density functional theory (TD-OFDFT) is an efficient ab-initio method for calculating the electronic dynamics of large systems. In comparison to standar…
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…
Non-additive Non-interacting Kinetic Energy of Rare Gas Dimers
Kaili Jiang, Jonathan Nafziger, Adam Wasserman
Approximations of the non-additive non-interacting kinetic energy (NAKE) as an explicit functional of the density are the basis of several electronic structure methods that provide…
The Importance of being consistent
Adam Wasserman, Jonathan Nafziger, Kaili Jiang +3
We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generaliz…
Accurate Reference Data for the Non-Additive Non-Interacting Kinetic Energy in Covalent Bonds
Jonathan Nafziger, Kaili Jiang, Adam Wasserman
The non-additive non-interacting kinetic energy is calculated exactly for fragments of H, Li, Be, C, N, F, and Na within partition density-functional th…
Monolayer charge-neutral graphene on platinum with extremely weak electron-phonon coupling
Wei Yao, Eryin Wang, Ke Deng +13
Epitaxial growth of graphene on transition metal substrates is an important route for obtaining large scale graphene. However, the interaction between graphene and the substrate of…