Community Digest

Top new questions this week:

Si energy band values are not matching with literature values

I have performed the DFT calculation for Silicon in Quantum ESPRESO. I have tried to calculate the electronic band structure, the shape of wiggles of bands are mostly matching but the energy values ...

density-functional-theory band-structure quantum-espresso crystal-structure brillouin-zone  
asked by Ujjawal M. 10 votes
answered by Kevin J. M. 10 votes

Is there an energy gap correction factor that needs to be used in DFT calculations?

I am a beginner and have performed the DFT calculation in Quantum ESPRESSO for calculation of the direct and indirect bandgap of Silicon. I found the indirect bandgap to be 0.6551 eV. Now, I have ...

density-functional-theory electronic-structure band-structure quantum-espresso brillouin-zone  
asked by Ujjawal M. 9 votes
answered by Jack 8 votes

How to build the matter modeling model with appropriate tools?

How to build the matter modeling model with appropriate tools? When we perform matter simulation with first-principles calculation, building a reasonable model always be the very first and important ...

density-functional-theory vesta  
asked by Jack 9 votes
answered by Tristan Maxson 9 votes

How to know optimal K-points grid values for good DFT calculation?

I am doing DFT calculations with pw.x executable in Quantum Espresso. For this we have to choose right K-points grid in order to perform error-less calculation. But I have no idea about how can I ...

density-functional-theory band-structure quantum-espresso open-source k-points  
asked by Ujjawal M. 8 votes
answered by Anibal Bezerra 9 votes

How to do spin polarization calculations using Quantum ESPRESSO?

I am currently new to DFT calculations in Quantum ESPRESSO. Though, I have read some research papers for determining spin polarization and Half-metallicity in certain Heusler alloys. These research ...

density-functional-theory computational-chemistry quantum-espresso open-source magnetism  
asked by Ujjawal M. 8 votes
answered by Kevin J. M. 5 votes

Predicting magnetic moment of a metal complex computationally

Recently, for entrance exams, I have been dealing with a lot of weird compounds. One of them is $\ce{K3[Mn(CN)6]}$. The objective was to predict the magnetic moment of the above complex. I predict ...

computational-chemistry magnetism transition-metals magnetic-field metal-complexes  
asked by Tina Goldstein 8 votes
answered by Susi Lehtola 3 votes

How to choose pseudopotential for DFT calculations in Quantum ESPRESSO?

I am a beginner and newly started running DFT calculations to find out the electronic band structure of certain materials in Quantum ESPRESSO. But we have to select the pseudopotential for running the ...

density-functional-theory computational-chemistry condensed-matter quantum-espresso self-consistent-field  
asked by Ujjawal M. 8 votes
answered by Jack 5 votes

Greatest hits from previous weeks:

What is the importance of electron interaction on dielectric response of crystals?

After obtaining the Kohn-Sham orbitals from a plane-wave-based self-consistent-field calculation, the dipole matrix elements could be calculated in order to determine electro-optical properties such ...

density-functional-theory quantum-espresso condensed-matter td-dft dfpt  
asked by Anibal Bezerra 20 votes
answered by Haseeb Ahmad 5 votes

Available methods and codes for materials discovery / crystal structure prediction?

There are many open databases and projects that allow you to access computed crystal structures of experimentally known compounds, registered in the Inorganic Crystal Structure Database (ICSD). These ...

density-functional-theory reference-request crystal-structure  
asked by Etienne Palos 21 votes
answered by Andrew Rosen 19 votes

What exactly is the "Optimizer" in CP2K geometry optimization?

I'm just now starting to use the program CP2K, and I am having trouble understanding the difference between the optimizer options (CG, BFGS, LBFGS). I have seen ...

optimization cp2k  
asked by Cavenfish 14 votes
answered by Nike Dattani 15 votes

Modeling vibronic interaction beyond Born-Oppenheimer

Within Born-Oppenheimer approximation, the motion of atomic nuclei are considered as being separated from the electrons movement. Although in general this approximation is valid for a high number of ...

molecular-modeling molecular-dynamics born-oppenheimer-approximation vibronic-interaction  
asked by SalvaCardona 14 votes
answered by Prateek Goel 12 votes

Is there a database where we can find previously determined geometries of materials?

For small molecules, NIST has a database of experimentally determined geometries here, and ab initio geometries here. I wonder if there is something similar for materials?

ab-initio-calculations crystal-structure databases structure experimental  
asked by Nike Dattani 46 votes
answered by Thomas 19 votes

Is the original structure invalid if it's found later that the material crystallises with a slightly different space group symmetry?

I am studying a material which was first discovered in the early 1960s. It was reported then that it crystallized in the hexagonal $P6_3/mmc$ space group. Recently the material was synthesized again ...

crystal-structure space-groups  
asked by Thomas 11 votes
answered by ProfM 15 votes

Which Linux distribution is best for Matter Modeling?

In some science fields there are efforts to provide customized distributions, so you can get a productive environment with minimum set-up overhead. For example, in high energy particle physics, we ...

software one-topic-per-answer high-performance-computing open-source matter-modeling-specific-technology  
asked by ksousa 23 votes
answered by Nike Dattani 15 votes

Can you answer these questions?

Is there any way to simulate the Polarization vs Electric Field loop of BaTiO3 using Quantum ESPRESSO?

I'm new to the Quantum ESPRESSO package. There are articles outlining the procedure of indirectly simulating the P-E loop of piezo-electric materials via berry phase calculations.One procedure is ...

density-functional-theory quantum-espresso berry-phase electric-field piezoelectrics  
asked by Anoop A Nair 4 votes

Is it possible to simulate the Raman spectra via Molecular Dynamics(MD) using the GROMACS package?

I'm new to molecular dynamics and DFT. The aim was to study the Raman spectra of a molecule in a medium. As we know the Raman spectra of a molecule change due to the induced polarization in the ...

molecular-dynamics spectroscopy gromacs  
asked by Anoop A Nair 5 votes

Have Finite Difference Time Domain methods made inroads into dynamical simulation of electron and X-ray scattering by crystals?

I'm afraid this question might be too basic or too naive or both, but here goes! For optical diffraction by periodic nano-structures (gratings, semiconductor manufacturing metrology) the rigorous ...

crystal-structure crystallography electron-diffraction x-ray-diffraction  
asked by uhoh 4 votes
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