已经完成翻译和学习的CP2K exercises
- WO3的投影态密度和能带结构(2017_uzh_cmest)Projected density of states and Band structure for WO3
- 石墨烯和h-BN的投影态密度(2016_uzh_cmest)Projected density of states for graphene and h-BN
cp2k练习
经典分子动力学模拟NaCl在水中的溶解
Si单胞的单点能计算
单个水分子的几何优化
NaC团簇的几何优化
乙酸与锐钛矿 TiO2 的两种可能结合模式
大量液态水的AIMD
CP2K Exercises
2021
Statistical Mechanics and Molecular Simulations (UZH)
2020
International Winter School on Electronic Structure Calculations (UPB,PC2)
2019
CONEXS Summer School (Newcastle University)
2018
CP2K-UK Summer School (UoL,STFC)
Introductory exercises:
Calculating Energy and Forces using QuickStep
Accuracy parameters: Converging CUTOFF and REL_CUTOFF
Converging CUTOFF for a more realistic problem
Sensible SCF setups
Geometry optimisation in CP2K
Intermediate exercises:
Geometry and cell optimization of NaCl clusters
‘Surface Science’ using local GGA functionals
Ab initio MD of bulk liquid water
Hybrid functionals and ADMM
Wavefunction correlation: MP2 & RPA
Linear scaling DFT
QMMM using GEEP
Excited States
Extended exercises:
Metadynamics
QM/MM
Nudged Elastic Band
Classical forcefields (CHARMM)
2017
Molecular and Materials Modelling (ETHZ)
2016
CP2K Summer School 2016 (KCL)
Introduction and Overview of CP2K
Running CP2K Calculations
Introduction to Exercises
Moving atoms - AIMD, geometry optimisation
For CP2K Beginners
Short ‘HowTo’ exercises on various basic functions of CP2K:
Single-point energy & force calculation using DFT
How to converge the total energy w.r.t. the CUTOFF and REL_CUTOFF
Experiment with SCF settings:
How to run geometry optimisation
Intermediate Exercises
Geometry and cell optimisation of NaCl clusters
‘Surface Science’ using local DFT
Running ab initio MD of liquid water
Hybrid functional calculations and dispersion corrections
Linear Scaling DFT
Electron correlation: MP2 and RPA
QM/MM using GEEP
Excited state calculations
Extended Exercises
Metadynamics calculations
QM/MM of Urea in water
Adsorption on metallic surfaces (Nudged Elastic Band)
Force-field calculations on a protein
• Also VIBRATIONAL_ANALYSIS, NMR, X-Ray, DFT+U
• In /home/y14/shared/cp2k
2015
Molecular and Materials Modelling (ETHZ)
2014
Molecular and Materials Modelling (ETHZ)
Lecture 5
Determination of melting temperature of copper from molecular dynamics