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Liu Theory Group wiki
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Books recommended
User Manual of the HPC Cluster
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DFT
DFT
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Usage
Usage
DP
DP
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LAMMPS
LAMMPS
How to run NPT simulations
How to prepare LAMMPS input
Tutorial
Tutorial
Analysis of local polarization in (111)-oriented PTO thin films
CP2K Polaron DFT-MD with PBE+U
CP2K Polaron Geometry Optimisation with PBE+U
Calculating of shear stress-stain curves and slip energy barriers
Depolarization Field and Size Effect in Ferroelectric Thin Films
Calculation of diffuse scattering pattern
Calculation of dipole-dipole time-delayed correlation function
MD simulation of dislocation motion
如何构造有限温的力常数
如何使用 FourPhonon 计算 晶格热导率
Tutorial: Implementing Dynamic BEC Simulations in LAMMPS
Calculating the Full Piezoelectric Tensor at Finite Temperature using MD
Oxygen Displacement
Caluculation of exchange coupling coefficients using the four-state method and \(T_c\) using the Monte Carlo simulations
Phonon spectrum calculations and QHA approximate calculation of the thermodynamic properties of materials
Aligning Polarization Branch in Berry Phase Calculations
Simulation of THz-driven processes using LAMMPS
Simulation of dipole spirals in stretched PTO membranes
Simulation of frequency-dependent dielectric spectra
Structural optimization and band structure calculations using PWmat
A practical guide to machine learning potential development
Tutorial: Calculating PDOS and Fatbands with VASP and pyband
Persistent Embryo Method and Landau-Ginzburg-Devonshire Model for Domain Nucleation
Wien2k Pseudopotential Testing
Not in List
Not in List
run.pl (AIRSS Convex Hull Plotting Script)
AIRSS Workflow
Auto-Submit/Resubmit Tasks
CASTEP Operation Guide
Calypso Workflow
Doping/Vacancy Generator
EndNote Reference Management
Origin Plotting
PWscf Operation Procedure
VASP Workflow
Contributing
Contributing
How to Contribute
How to Write
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