Iron (Fe) – DFT Study
Crystal Structure: CIF Source: Wilburn D R, Bassett W A American Mineralogist 63 (1978) 591-596 Hydrostatic compression of iron and related compounds: An…
Read More
Category: Quantum Chemistry
Posts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.
Germanium – DFT Study
Crystal Structure: CIF Source: Cooper A S Acta Crystallographica 15 (1962) 578-582 Precise lattice constants of germanium, aluminum, gallium arsenide, uranium, sulphur, quartz…
Read More
CdS (Wurtzite) – DFT Study
Crystal Structure: CIF Source: Ulrich F, Zachariasen W Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die Kristallstruktur des alpha- und $-beta Cd S,…
Read More
CdS (cubic) – DFT Study
Crystal Structure: CIF Source: American Mineralogist 40 (1955) 555-559 Hawleyite, isometric cadmium sulphide, a new mineral _database_code_amcsd 0000070 http://rruff.geo.arizona.edu/AMS/download.php?id=00160.cif&down=cif Simulated Powder XRD using…
Read More
ZnO (Hexagonal) – DFT Study
Crystal Structure: CIF Source: Kihara K, Donnay G The Canadian Mineralogist 23 (1985) 647-654 Anharmonic thermal vibrations in ZnO Model: 2-c, at T…
Read More
TiO2 (Anatase) – DFT Study
Crystal Structure: CIF Source: Acta Crystallographica B47 (1991) 462-468 Structural and thermal parameters for rutile and anatase Locality: synthetic _database_code_amcsd 0019093 http://rruff.geo.arizona.edu/AMS/CIF_text_files/11272_cif.txt Simulated…
Read More
Silicon – DFT Study
The following is a DFT based study of Silicon (Diamond FCC) crystal using the package Quantum Espresso. Crystal Structure: CIF Source: Wyckoff R…
Read More
Installing Quantum Espresso on Windows – TUTORIAL
Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on…
Read More
Important Notes on Quantum Espresso
The following are some of the Frequently asked questions about Quantum Espresso. These are also based on my own personal experiences and doubts.…
Read More
BURAI 1.2 – a GUI for Quantum Espresso – [TUTORIAL]
Recently I have been using Quantum Espresso, which is an excellent piece of software for running, electronic structure calculations. It is based on density-functional…
Read More