1 citations · 1 across the 4 of their papers we have counts for
6 papers
Accurate DFT Simulation of Complex Functional Materials: Synergistic Enhancements Achieved by SCAN meta-GGA
Da Ke, Jianwei Sun, Yubo Zhang
Complex functional materials are characterized by intricate and competing bond orders, making them an excellent platform for evaluating the newly developed Strongly Constrained and…
Dial-insight: Fine-tuning Large Language Models with High-Quality Domain-Specific Data Preventing Capability Collapse
Jianwei Sun, Chaoyang Mei, Linlin Wei +4
The efficacy of large language models (LLMs) is heavily dependent on the quality of the underlying data, particularly within specialized domains. A common challenge when fine-tunin…
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…
Comparative Density Functional Theory Study of Magnetic Exchange Coupling in Di-nuclear Transition Metal Complexes
Henry C. Fitzhugh, James W. Furness, Mark R. Pederson +2
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any pr…
Competing Incommensurate Spin Fluctuations and Magnetic Excitations in Infinite-Layer Nickelate Superconductors
Christopher Lane, Ruiqi Zhang, Bernardo Barbiellini +4
The recently discovered infinite-layer nickelates show great promise in helping to disentangle the various cooperative mechanisms responsible for high-temperature superconductivity…
Effect of orbital-overlap dependence in density functionals
Jianwei Sun, Bing Xiao, Adrienn Ruzsinszky
The semilocal meta generalized gradient approximation (MGGA) for the exchange-correlation functional of Kohn-Sham (KS) density functional theory can yield accurate ground-state ene…