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Matter Modeling

Notable Question

 Notable Question
Question with 2,500 views. This badge can be awarded multiple times.
Awarded 249 times.
Is there a way to do array broadcasting faster, or without using loops?
Awarded Jan 21 at 21:27
How to include individual PBC box dimensions in xyz file format compatible with VMD
Awarded Jan 20 at 9:55
Weyl Semimetal and Dirac semimetal
Awarded Jan 14 at 10:27
Data format of wannier90_hr.dat from wannier90
Awarded Jan 10 at 2:26
Cause of segfault from simple Gaussian16 input?
Awarded Jan 3 at 18:26
How should I generate a radial distribution function (RDF) for an MD trajectory with python?
Awarded Dec 29, 2024 at 1:51
What are the electronic steps and ionic steps in VASP?
Awarded Dec 27, 2024 at 10:03
What does capital sigma followed by an integer (Σn) mean in the context of grain boundaries?
Awarded Dec 25, 2024 at 9:26
How to select the projections and inner/outer window for Wannier90 calculations?
Awarded Dec 17, 2024 at 19:41
Help understanding square root notation of supercell
Awarded Dec 16, 2024 at 9:24
How to determine LA/TA, ZA/ZO and LO/TO by PHONOPY
Awarded Dec 11, 2024 at 10:41
I am a beginner in DFT. What are some resources that could help me to learn the basics?
Awarded Dec 10, 2024 at 13:19
How do I install Quantum ESPRESSO on Linux?
Awarded Nov 30, 2024 at 6:37
How can we calculate the Gibbs free energy from first principles?
Awarded Nov 26, 2024 at 12:51
VASP symmetry related error
Awarded Nov 21, 2024 at 17:57
Why is the Alphafold PAE (predicted aligned error) not symmetric?
Awarded Nov 20, 2024 at 8:12
Setting MAGMOM in VASP for possible Magnetic configurations [closed]
Awarded Nov 19, 2024 at 20:35
What is static correlation, actually?
Awarded Oct 22, 2024 at 22:47
Convert reduced density matrix from M.O. to A.O. basis
Awarded Oct 20, 2024 at 0:58
Determining Fermi energy in density functional theory
Awarded Oct 15, 2024 at 14:11
Introduction to protein folding for mathematicians
Awarded Oct 14, 2024 at 19:38
How to add different basis sets to different atoms in a calculation (Gaussian 16) when freezing certain atoms?
Awarded Oct 5, 2024 at 17:05
Are dispersion correction methods for DFT (such as D3) useful for geometry optimization?
Awarded Sep 25, 2024 at 15:55
Raman Spectra in Quantum Espresso
Awarded Sep 15, 2024 at 10:32
Running Quantum ESPRESSO calculations in Google Colab
Awarded Sep 13, 2024 at 5:21
How are diffusion coefficients calculated?
Awarded Sep 9, 2024 at 20:56
When and Why does Density Functional Theory (DFT) fail?
Awarded Sep 9, 2024 at 17:51
Eigen-values not converged, warning in Quantum espresso
Awarded Sep 9, 2024 at 2:05
What does a density of states (DOS) plot show?
Awarded Sep 2, 2024 at 9:48
1T and 1H CIF file for MoS2
Awarded Aug 30, 2024 at 3:40
Extracting molecular structure from CIF file using VESTA or Mercury
Awarded Aug 27, 2024 at 13:17
How to calculate diffraction pattern from a model of unit cell?
Awarded Aug 14, 2024 at 6:30
Is the number of basis functions same in the different atoms in the 6-31G basis set?
Awarded Aug 8, 2024 at 18:10
Molecular Dynamics Simulations in VASP
Awarded Aug 3, 2024 at 0:03
ORCA finished by error termination in SCF gradient [closed]
Awarded Jul 2, 2024 at 13:23
What's the Theory Behind Nudged Elastic Band?
Awarded Jul 2, 2024 at 1:48
9 x 9 x 9 periodic xyz file to cif file format
Awarded Jun 27, 2024 at 9:56
How to use gnuplot to draw Bandstructure and DOS from VASP outputs?
Awarded Jun 25, 2024 at 13:07
How to add a bond between two atoms in VMD?
Awarded Jun 22, 2024 at 20:08
How to plot a Gaussian cube file with python/matplotlib?
Awarded Jun 20, 2024 at 17:56
Total spin and/or multiplicity for transition metal ions?
Awarded Jun 4, 2024 at 9:47
Is there a more efficient hard sphere packing algorithm?
Awarded May 30, 2024 at 11:26
How can I calculate the energy gap between the singlet and triplet state using ORCA?
Awarded May 30, 2024 at 9:27
Elastic constants calculation
Awarded May 15, 2024 at 19:06
Given that Kohn-Sham DFT is strictly a ground-state method (at 0 K), how is it sufficient to describe materials in real-life applications?
Awarded May 8, 2024 at 16:21
How to explain to a five year old why "DFT with local exchange–correlation functionals do(es) not describe van der Waals interactions accurately"?
Awarded May 5, 2024 at 23:08
What are some recent developments in density functional theory?
Awarded May 1, 2024 at 15:33
How to carry out HSE06+SOC band structure calculation using VASP?
Awarded Apr 24, 2024 at 7:27
What are the differences between crystal structure file formats like CIF, XYZ, PDB etc.?
Awarded Apr 23, 2024 at 9:20
How to choose the best SIGMA value in VASP?
Awarded Apr 21, 2024 at 7:46
How to visualize spin density isosurfaces?
Awarded Apr 18, 2024 at 19:46
How exactly does one compute the vibrational density of states from the output of a molecular dynamics simulation?
Awarded Apr 15, 2024 at 2:25
How to model an anti-ferromagnetic crystal in quantum ESPRESSO properly?
Awarded Apr 10, 2024 at 21:33
Gaussian-type orbitals vs Slater-type orbitals in terms of computational efficiency
Awarded Apr 10, 2024 at 18:04
How to show orientation axis in Pymol
Awarded Apr 8, 2024 at 16:12
Are there differences in accuracy and reliability between the frozen phonon method and Density Functional Perturbation Theory?
Awarded Apr 5, 2024 at 18:32
Langevin vs Nosé–Hoover thermostat
Awarded Apr 2, 2024 at 20:21
Is it right to neglect very small imaginary frequencies?
Awarded Mar 25, 2024 at 7:35
Is it possible to calculate the Curie temperature for magnetic systems?
Awarded Mar 23, 2024 at 1:17
Pressure applied DFT calculations in Quantum ESPRESSO
Awarded Mar 13, 2024 at 21:16
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