QuantumVITAS Tutorial: usage guide detailed (windows & linux, DOS, bands, MD, TDDFT, magnetism) скачать в хорошем качестве

QuantumVITAS Tutorial: usage guide detailed (windows & linux, DOS, bands, MD, TDDFT, magnetism)

(Chapter details see below) This video is made in the hope that it will be useful, but please be so kind and notice that quantumVITAS is under development still and this video is based on the early access version v0.1.0, so that certain features might not be the same in later versions. Also, please feel free to try, but it is not recommended to do serious calculations at this stage on quantumVITAS due to the early development phase. 0:00 Introduction of quantumVITAS 0:09 Official website, download and versions 1:26 Github, release notes, alternative download 2:03 (********Windows********) Directory structure of quantumVITAS, first run 3:46 Define workspace folder 4:24 Main GUI window 5:48 New project: Si (silicon crystal) 6:03 (Si) Define geometry 7:53 (Si) Pseudopotential library 8:58 (Si) SCF (single point energy) calculation 10:19 (Si) Show input file 10:36 (Si) Run calculation 10:59 (Si) Center window: in/out files 11:44 (Si) OPT (structure optimization) calculation 11:53 (Si) Sync parameters from previous calculation 13:53 (Si) Save relaxed geometry 14:24 (Si) DOS (density of states) calculation 14:29 (Si) Use relaxed geometry 16:46 (Si) BANDS (electronic band structure) calculation 17:40 (Si) Paste k-path from external 18:31 (Si) File hierarchy management (workspace-project-calculation-in/out files) 19:42 (Si) Second same calculation (DOS) with different parameters 20:41 New project: H2O (water molecule) 20:49 (H2O) Paste geometry from external 21:28 (H2O) OPT (structure optimization) calculation 23:14 (H2O) MD (molecular dynamics) calculation 24:07 (H2O) Thermostat in MD 24:56 (H2O) Save, close, open projects, navigate among calculations 25:20 New project: C6H6 (benzene molecule) 25:59 (C6H6) TDDFT 28:40 (C6H6) Save, close, open projects 29:12 (********Linux********) Ubuntu 29:57 Download and set up oracle java runtime environment 31:19 Run quantumVITAS 31:41 Define workspace folder 32:11 Define QuantumESPRESSO directory 32:46 New project: Fe (iron crystal) 33:25 (Fe) Spin polarized DOS calculation 35:02 (Fe) Run only certain steps 35:23 Summary