Feature/sof-7847 BS NB

other/materials_designer/workflows/Introduction.ipynb

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+    "# Calculations — Contents\n",
+    "\n",
+    "This document contains links to available calculation notebooks, organized by category.\n",
+    "\n",
+    "## 1. Auxiliary\n",
+    "\n",
+    "### 1.1. Hubbard U (HP)\n",
+    "#### 1.1.1. Hubbard U parameters via HP method. *(to be added)*\n",
+    "\n",
+    "### 1.2. Parameter Convergence\n",
+    "#### 1.2.1. K-point / plane-wave cutoff / smearing convergence. *(to be added)*\n",
+    "\n",
+    "\n",
+    "## 2. Basics\n",
+    "\n",
+    "### 2.1. Total Energy\n",
+    "#### [2.1.1. Total Energy.](total_energy.ipynb)\n",
+    "\n",
+    "### 2.2. Total Energy and Post-Processing\n",
+    "#### 2.2.1. Wavefunction Amplitude / Electronic Density Mesh / Average Electrostatic Potential / LDOS. *(to be added)*\n",
+    "\n",
+    "\n",
+    "## 3. Relaxation\n",
+    "\n",
+    "### 3.1. Fixed-Cell / Variable-Cell Relaxation\n",
+    "#### 3.1.1. Fixed-cell (ionic) and variable-cell (full) relaxation. *(to be added)*\n",
+    "\n",
+    "\n",
+    "## 4. Electronic Structure\n",
+    "\n",
+    "### 4.1. Band Gap\n",
+    "#### [4.1.1. Band Gap / Band Gap+DOS (HSE).](band_gap.ipynb)\n",
+    "\n",
+    "### 4.2. Band Structure\n",
+    "#### [4.2.1. Band Structure / Band Structure+DOS / HSE / Magnetic / Spin-Orbit Coupling / DOS.](band_structure.ipynb)\n",
+    "\n",
+    "\n",
+    "## 5. Vibrational\n",
+    "\n",
+    "### 5.1. Phonons\n",
+    "#### 5.1.1. Phonon DOS and Dispersion. *(to be added)*\n",
+    "\n",
+    "\n",
+    "## 6. Thermodynamics\n",
+    "\n",
+    "### 6.1. Surface Energy\n",
+    "#### 6.1.1. Surface energy calculation. *(to be added)*\n",
+    "\n",
+    "### 6.2. Interface Energy\n",
+    "#### 6.2.1. Interface energy calculation. *(to be added)*\n",
+    "\n",
+    "### 6.3. Zero-Point Energy\n",
+    "#### 6.3.1. Zero-point energy calculation. *(to be added)*\n",
+    "\n",
+    "### 6.4. Defect Energy\n",
+    "#### 6.4.1. Defect formation energy. *(to be added)*\n",
+    "\n",
+    "### 6.5. Formation Energy\n",
+    "#### 6.5.1. Compound formation energy. *(to be added)*\n",
+    "\n",
+    "\n",
+    "## 7. Chemistry\n",
+    "\n",
+    "### 7.1. Nudged Elastic Band (NEB)\n",
+    "#### 7.1.1. NEB reaction pathway calculation. *(to be added)*\n",
+    "\n",
+    "### 7.2. HOMO-LUMO (NWChem)\n",
+    "#### 7.2.1. HOMO-LUMO gap calculation. *(to be added)*\n",
+    "\n",
+    "### 7.3. Vibrational Frequency (NWChem)\n",
+    "#### 7.3.1. Vibrational frequency calculation. *(to be added)*\n",
+    "\n",
+    "\n",
+    "## 8. Electronics\n",
+    "\n",
+    "### 8.1. Valence Band Offset\n",
+    "#### 8.1.1. Valence band offset at an interface. *(to be added)*\n",
+    "\n",
+    "### 8.2. Dielectric Tensor\n",
+    "#### 8.2.1. Dielectric tensor calculation. *(to be added)*\n",
+    "\n",
+    "\n",
+    "## 9. Custom\n",
+    "\n",
+    "### 9.1. Python / Shell\n",
+    "#### 9.1.1. Custom Python and Shell workflows. *(to be added)*\n"
+   ]
+  }
+ ],
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