How to write my own density functional theory (DFT) code in …
2020年5月24日 · Computational Physics by Thijssen. The book starts at the simple Hartree problem, builds up to the Hartree-Fock problem, and eventually walk's the reader through constructing a pseudopotential planewave DFT program for silicon (gamma point only, but the generalization to other K points is straighforward).
density functional theory - DFT software package for a beginner ...
2020年9月16日 · NEB (Nudged Elastic Band) for transition energy barrier calculation. Projection to atomic orbitals (to each atom or to each element, also in the spin polarized case and SOC) WARNING : The tool should not be used as a black box and be aware about pitfalls awaiting you!.
density functional theory - What's the difference between spin ...
2020年10月10日 · As far I understand, to search for spin-polarized solutions, the DFT code will have to solve two coupled Kohn-Sham equations, one for each of the two spin species. There is both direct and indirect coupling between the two Kohn-Sham equations .
What can we learn by inspecting charge densities calculated with …
2020年10月12日 · $\begingroup$ @wcw It is true that all information can be hidden in the Hamiltonian, which can be derived from the charge density in terms of the DFT. However, this post is hoping to extract information from the charge density. Because the charge density can be obtained easily from DFT calculation, like the CHGCAR output file of VASP. $\endgroup$
How to know optimal K-points grid values for good DFT calculation?
2020年9月22日 · For a coarse grid, details of the band structure could not be properly resolved, however, the calculation time will be reduced. The size of the primitive cell should also be taken into account. For large (super)cells fewer k-points are required since the Brillouin zone is decreased with increasing the cell.
density functional theory - Is Ubuntu the best option for DFT ...
2021年7月8日 · Is Ubuntu a better option for DFT calculations? No, it is not. But there is nothing special about Ubuntu, any Linux distribution would be a better choice than Windows. You can use Ubuntu or other distros like Mint or the father of them, Debian. Also, you can use Fedora, a daughter of RedHat or OpenSUSE.
density functional theory - Given that Kohn-Sham DFT is strictly a ...
2020年6月9日 · To perform a calculation at 0K (as opposed to a static crystal calculation), the strategy that Andrew Rosen proposed would still work if you use quantum statistics. For example, solving the vibrational problem within the harmonic approximation at the quantum mechanical level with give you the zero-point energy as the ground state of a quantum ...
How to calculate the effective mass from DFT band calculations?
I know the Virtual Nano Lab software does the calculation after plotting the band-structure. Apart from my own script (which is a very crude python program), I don't know about free alternatives. Apart from my own script (which is a very crude python program), I …
Calculating Core-Level Binding Energies (XPS) using DFT
2022年3月21日 · Maybe a shorter answer for a molecular calculation of XPS is appropriate here (given changes at the DFT/post processing level). I think this is a similar question to the "duplicate" but this question does address XPS not XAS (although we can argue they are similar in nature, I think). $\endgroup$ –
Running Quantum ESPRESSO calculations in Google Colab
2020年5月31日 · I'm trying to do DFT-GGA calculations on a 2D Xene with hydrogen atoms adsorbed at the surface. I'm using a 4x4 supercell as a model for a total of 32 atoms (16 for X and 16 for H). Without spin-orbit coupling (SOC), the total dynamically allocated RAM required for relaxation and SCF calculations is somewhere in the range of 4-6 GB.