density functional theory - I am a beginner in DFT. What are some ...
May 24, 2020 · 18 Assuming you are interested in pursuing plane-wave periodic DFT, there is a clear best answer in my opinion and that's "Density Functional Theory: A Practical …
density functional theory - What are "first principles" calculations ...
Oct 9, 2020 · A newcomer to density functional theory calculations is exposed to jargon which sounds rather non-technical at first. For instance, 'charge density' is something that is actually …
density functional theory - What software shall I use for DFT on an ...
Jan 24, 2025 · I have to do DFT calculations (structural, vibrational and electronical structure) in this molecule. I would like to know the best software to do this task.
density functional theory - Tools for high-throughput DFT studies ...
Jul 20, 2020 · 22 High-throughput density functional theory (DFT) calculations are used to screen for new materials and conduct fundamental research in materials science and materials …
density functional theory - Can DFT be considered an ab initio …
Feb 9, 2021 · Note added afterwards: This question also has excellent answers on the Chemistry Stack Exchange: Is density functional theory an ab initio method? I have very little experience …
density functional theory - What are the types of DFT? - Matter ...
Jul 15, 2020 · Similar to: What are the types of charge analysis?, What are the types of bond orders?, and What are some recent developments in density functional theory?, I would like to …
density functional theory - What correlation effects are included in ...
Density-functional theory (DFT) is a subtle, seductive, provocative business. Its basic premise, that all the intricate motions and pair correlations in a many-electron system are somehow …
density functional theory - High school student that wants to do …
Feb 13, 2023 · I'm a high school student interested in material simulation. I want to do a project involving density functional theory to simulate the molecular structure of a many-atom …
How to write my own density functional theory (DFT) code in …
May 24, 2020 · I am a DFT user and at some point in the future, I would like to write my own DFT code in Python to help gain a deeper understanding of DFT. As mentioned in a previous …
density functional theory - Geometry optimization: what happens …
Mar 18, 2021 · Geometry optimization using density functional theory (DFT) is done by moving the atoms of a molecule to get the most stable structure with the lowest possible ground state …