Jielan Li

7PUBLICATIONS
26CO-AUTHORS
Theoretical quantum chemistryComputational chemistryFunctional materialsStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterStatistical mechanics in chemistry
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Publications (7)

|Feb 24, 2025
PyPWDFT: A Lightweight Python Software for Single-Node 10K Atom Plane-Wave Density Functional Theory Calculations.

Jun Gao, Lizhong Fu, Shizhe Jiao

|Jan 31, 2025
Projected Wave Function Extrapolation Scheme to Accelerate Plane-Wave Hybrid Functional-Based Born-Oppenheimer Molecular Dynamics Simulations.

Shizhe Jiao, Lingyun Wan, Jielan Li

|Jan 17, 2025
A generative model for inorganic materials design.

Claudio Zeni, Robert Pinsler, Daniel Zügner

|Mar 05, 2024
Machine Learning K-Means Clustering in Interpolative Separable Density Fitting Algorithm: Advancing Accurate and Efficient Cubic-Scaling Density Functional Perturbation Theory Calculations within Plane Waves.

Jielan Li, Liu Yang, Lingyun Wan

|Mar 02, 2024
Complex-Valued K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Large-Scale Hybrid Functional Enabled Ab Initio Molecular Dynamics Simulations within Plane Waves.

Shizhe Jiao, Jielan Li, Xinming Qin

|Mar 01, 2022
High-Throughput Screening of Rattling-Induced Ultralow Lattice Thermal Conductivity in Semiconductors.

Jielan Li, Wei Hu, Jinlong Yang

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Frequent Collaborators

6 joint publications

Wei Hu

6 joint publications

Jinlong Yang

5 joint publications

Lingyun Wan

3 joint publications

Xinming Qin