├── .gitignore ├── Chapter01 ├── 1_3_1_最速下降法Python实现.ipynb ├── 1_3_6_线性回归与最小二乘.ipynb ├── LUdecomposition.py ├── PolyLeastSquaresFitting.py ├── README.md ├── SVD.py ├── eigenValue.py └── income.csv ├── Chapter03 ├── 3_1_12_Slater基与Gauss基.ipynb ├── 3_1_12_缩并高斯基系数确定.ipynb └── 3_1_5_库伦积分J与交换积分K实例.ipynb ├── Chapter04 ├── 4_2_辅助建模软件ASE生成纳米结构.ipynb ├── Chap_4.12_Surf_Energy │ ├── asymmetric │ │ ├── 1.fix │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ └── POSCAR │ │ └── 2.relax │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ └── POSCAR │ └── symmetric │ │ ├── INCAR │ │ ├── KPOINTS │ │ └── POSCAR ├── Chap_4.14_CO_ads_Pt(111) │ ├── INCAR │ ├── KPOINTS │ └── POSCAR ├── Chap_4.4_H_atom │ ├── INCAR │ ├── KPOINTS │ └── POSCAR ├── Chap_4.4_O2_molecule │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ └── atomic_charge │ │ ├── INCAR │ │ ├── KPOINTS │ │ └── POSCAR ├── Chap_4.4_O_atom │ ├── INCAR │ ├── KPOINTS │ └── POSCAR └── Chap_4.6_lattice_constant │ └── lattice_constant.sh ├── Chapter06 ├── 6_1_2_三体问题Lyapunov不稳定性.ipynb ├── 6_2_1_LJ势场的Python代码实现.ipynb ├── 6_3_4_分子动力学中的积分算法.ipynb ├── 一维谐振子的Leapfrog算法.ipynb ├── 一维谐振子的Velocity_Verlet算法.ipynb ├── 一维谐振子的Verlet算法.ipynb ├── 一维谐振子的前向Euler算法.ipynb └── 周期性边界条件代码实现.ipynb ├── Chapter07 ├── 7_3_Ar的晶格常数计算.ipynb ├── Chap_7.11_Pt_bulkmelting │ ├── Pt_u3.eam │ ├── in.Ptmelt │ ├── plot_rdf.py │ └── post_deal.py ├── Chap_7.12_Melting │ ├── Lindemann.py │ └── in.PtNP_melt ├── Chap_7.14_Hydrogen_diffusion_in_Iron │ ├── FeH.meam │ ├── in.diff │ └── library.meam ├── Chap_7.16_SiGe_heat_conductivity │ └── disorder_SiGe.pl ├── Chap_7.20_Pt_sintering_on_TiO2 │ └── OUTCAR2POSCAR.py ├── Chap_7.21_nano_channel │ ├── data.snt30-w │ └── in.SNTCw ├── Chap_7.3_Ar_diffusion │ └── in.diffusion ├── Chap_7.4_Brownian_Motion │ └── in.brownian ├── Chap_7.5_bigMass_Brownian │ └── in.bigMassBrownian ├── Chap_7.6_thermal_expansion │ ├── Cu_u3.eam │ └── in.expansion ├── Chap_7.7_heat_capacity │ └── in.Cv └── Chap_7.9_crack_propogation │ ├── Ni_crack.in │ └── Ni_u3.eam ├── Chapter08 ├── 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