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DFT calculations
I use density functional theory to calculate the structures, energies and electronic properties of materials, and to produce reference data for training.
Zihan YAN · Westlake University
Computational approaches
Computational approaches
to materials design
First-principles calculations and machine-learned potentials for solid-state batteries.
About me
Computing better batteries
I am a PhD student in the Zhejiang University & Westlake University joint program. I received my Bachelor's degree from the College of Physics Science and Technology, Yangzhou University, in 2023. My research focuses on understanding and designing solid-state battery materials with first-principles calculations and machine-learning molecular dynamics simulations. I have published 22 articles in journals including Nature, Nat. Commun., Adv. Mater., Adv. Energy Mater., Chem. Mater., Energy Storage Mater., J. Chem. Inf. Model., Small, Nanoscale Horiz., JCIS and PCCP.
2023 – PRESENTPhD, Materials Science and EngineeringZhejiang University & Westlake University
2019 – 2023Bachelor, Microelectronics Science and EngineeringYangzhou University
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First / co-first author
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Journals
Research
From electrons to ion transport
From DFT to machine-learned force fields and large-scale molecular dynamics, I study how ions move in solid electrolytes.
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MLMD simulations
I develop and apply machine-learned force fields, mainly NEP, so that molecular dynamics can reach much larger length and time scales than DFT allows.
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Battery materials
I study how lithium ions move through solid-state electrolytes and search for new electrolyte materials with high ionic conductivity.
Selected publications
All publications
Recent first-author work
Gallery
All photos
Life beyond the simulations
Projects
Open-source tools I build
Software that makes everyday computational work faster, for me and for the community.
A user-friendly toolkit for GPUMD and NEP. It puts the scripts researchers use every day, from format conversion and structure sampling to workflows, calculators and plotting, behind a single command, so you can focus on the science instead of the tooling.
$
conda create -n gpumdkit -c gpumdkit -c conda-forge gpumdkit
ServerIslandYour servers, in the notch
A desktop app that shows your Slurm and PBS jobs, GPUs and the live progress of VASP, LAMMPS, GPUMD and NEP runs in the MacBook notch, or at the top of the screen on Windows and Linux. It connects over SSH, so nothing needs to be installed on the server.
- Progress, speed and ETA instead of just "RUNNING"
- Alerts when a job finishes or fails
- Works with your existing
~/.ssh/configand jump hosts
Get in touch
Let's work together
Collaborations, questions about my papers, or ideas for GPUMDkit: my inbox is always open.