Differences

This shows you the differences between two versions of the page.

--- home [2024/02/28 22:40] – a.boev
+++ home [2024/04/16 12:54] (current) – a.boev
@@ Line 28: / Line 28: @@
   - [[start:term|Getting started with cluster]]
   - [[start:vasp|Getting started with VASP using terminal]]
+  - [[start:siman|Getting started with SIMAN]]
@@ Line 40: / Line 41: @@
 === Friendly software ===
-  * [[soft:bvlain|BVlain]] https://github.com/dembart/BVlain (Python tool for making bond valence analysis in crystal structures and determine percolation barriers of ionic conduction)
+  * [[https://github.com/dembart/BVlain|BVlain]]. Python tool for making bond valence analysis in crystal structures and determine percolation barriers of ionic conduction
+  * [[https://github.com/dembart/ions|Ions]]. Python library made for studying percolation in ionic crystals
 === Other software ===
-* [[https://atomsk.univ-lille.fr/doc/en/index.html| Atomsk - a set of tools for structure manipulation useful in DFT calculations]]
+  * [[https://atomsk.univ-lille.fr/doc/en/index.html| Atomsk ]] - a set of tools for structure manipulation useful in DFT calculations
+  * [[https://github.com/zorkzou/UniMoVib| UniMoVib ]] A unified interface for molecular harmonic vibrational frequency calculations. (Vibrational analysis, partial hessian)
 ==== Simulation ====
@@ Line 50: / Line 53: @@
   * [[https://engineering.purdue.edu/gekcogrp/software-projects/nemo5/|NEMO5 - electronic transport]]
   * [[soft:Gaussian|Gaussian]]
+  * [[soft:Orca|Orca]]
+  * [[https://www.quanty.org/documentation/tutorials/small_programs_a_quick_start/start| quanty]] - learn QM
 ==== Visualization ====
@@ Line 64: / Line 71: @@
   * [[theory:elastic|Elastic constants]]
   * [[theory:surface|Surface energies]]
+  * [[theory:SOC|SOC]]
+  * [[theory:TM|Transition metal oxides: Hubbard model, Jahn Teller, Spin-orbit coupling]]
+  * [[theory:phonos|Phonons]]
+  * [[theory:Liion|Li-ion Descriptors]]
@@ Line 83: / Line 95: @@
+===== Github =====
+ * [[https://docs.google.com/document/d/155gRIQoltwF2VRnZPRgijCggj6VwbNH1nk3NM4RQ5dg/edit#heading=h.sm6fr4wlsxma|Our github help]]
 ===== Tutorials =====
-  * [[tut:void_vol|How to calculate volume of void]]
+  * [[tut:void_vol|How to calculate the volume of a void]]
-  * [[tut:pd|How to construct phase diagram]]
+  * [[tut:pd|How to construct a phase diagram]]
-  * [[tut:interface|How to create supercell with interface]]
+  * [[tut:interface|How to create a supercell with interface]]
-  * [[tut:gb|How to create grain boundary]]
+  * [[tut:gb|How to create a grain boundary]]
+  * [[tut:pcm|How to perform a calculation with implicit solvent]]
 ===== Useful services =====
@@ Line 130: / Line 147: @@
   - Handbook of Battery Materials, Edited by Claus Daniel and Jürgen O. Besenhard
   - Lithium Batteries Science and Technology. Edited by Gholam-Abbas Nazri, Gianfranco Pistoia
+==== Recommended overviews ====
+//
+**Battery topics:**//
+  - Aksyonov, D. A., Boev, A. O., Fedotov, S. S., & Abakumov, A. M. (2023). Computational insights into ionic conductivity of transition metal electrode materials for metal-ion batteries-A review. Solid State Ionics, 393, 116170.
+  - Aksyonov, D. A., & Nikitina, V. A. (2021). Charge transfer through interfaces in metal-ion intercalation systems.
+==== English Communication for Scientists  ====
+https://www.nature.com/scitable/ebooks/english-communication-for-scientists-14053993/contents/
 ==== Modeling groups in the world ====
@@ Line 143: / Line 172: @@
 Anubhav Jain https://hackingmaterials.lbl.gov/
-==== Recommended overviews ====
-//
-**Battery topics:**//
-  - Aksyonov, D. A., Boev, A. O., Fedotov, S. S., & Abakumov, A. M. (2023). Computational insights into ionic conductivity of transition metal electrode materials for metal-ion batteries-A review. Solid State Ionics, 393, 116170.
-  - Aksyonov, D. A., & Nikitina, V. A. (2021). Charge transfer through interfaces in metal-ion intercalation systems.
-==== English Communication for Scientists  ====
-https://www.nature.com/scitable/ebooks/english-communication-for-scientists-14053993/contents/