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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.
Tools to Visualize Phonons
Awarded Nov 24 at 0:13
Numerical Evaluation of Hessian?
Awarded Nov 23 at 18:37
How to calculate the charge density using Quantum Espresso?
Awarded Nov 16 at 17:33
What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?
Awarded Nov 10 at 16:01
How can we test a code for an algorithm that is implemented for the first time?
Awarded Nov 10 at 14:34
A python compatible GUI chemical drawing library/software
Awarded Nov 6 at 14:35
k-points value in KPOINTS file for the VASP band calculation
Awarded Nov 4 at 11:27
Was Walter Kohn wrong about this?
Awarded Nov 4 at 6:22
How can I get Vina to recognise boron atoms?
Awarded Oct 31 at 12:23
Ising model: How can I spot the critical point?
Awarded Oct 27 at 11:50
Selection of appropriate Langevin damping parameter for MD of solid metal
Awarded Oct 27 at 4:18
RDkit: While converting a *.sdf file to fingerprint, I'm facing several errors
Awarded Oct 23 at 12:43
SOC calculations in VASP
Awarded Oct 19 at 5:42
How to set NCORE, KPAR and NBANDS to speed up calculations on VASP?
Awarded Oct 10 at 12:36
How can I use a GUI on a supercomputer?
Awarded Oct 10 at 2:21
What does occupations='tetrahedra' mean in Quantum ESPRESSO?
Awarded Sep 29 at 13:33
How to calculate DOS and band structure using hybrid functional in Quantum Espresso?
Awarded Sep 24 at 6:11
Plotting of natural bond orbitals (NBOs)
Awarded Sep 12 at 14:18
What can we learn by inspecting charge densities calculated with DFT?
Awarded Sep 9 at 17:19
How to perform band-structure unfolding in VASP?
Awarded Sep 8 at 12:01
How to create an input file for band calculation
Awarded Aug 11 at 16:31
Derivation of Slater-Koster equations
Awarded Aug 5 at 11:06
How to generate KPOINTS file for HSE06 band-structure calculations?
Awarded Aug 1 at 16:16
What software can be used to do QTAIM analysis?
Awarded Jul 28 at 14:18
Difficult cases for converging Kohn-Sham SCF calculations
Awarded Jul 25 at 9:39
Approximate equivalence table between Pople's basis sets and Jensen's DFT optimized polarization consistent basis sets (pcseg-n)
Awarded Jul 25 at 6:12
Berry Curvature with VASP+WANNIER90
Awarded Jul 18 at 11:05
How to sort using ase.build.sort?
Awarded Jul 15 at 4:19
PDOS calculation with Quantum Espresso (need help for further analysis) [closed]
Awarded Jul 13 at 1:52
Which MD software is preferable for protein simulation?
Awarded Jul 10 at 0:38
Why does Quantum ESPRESSO need 13TB of RAM for a (3x3x3)nm supercell?
Awarded Jul 9 at 10:56
Meaning of lattice parameters in vc relax calculations
Awarded Jul 7 at 16:56
Different types of transition dipole moment in ORCA output
Awarded Jul 2 at 19:52
Gaussian Software Package: #2070 error (maybe on link0) [closed]
Awarded Jun 25 at 9:00
Exploring Elastic Constants Calculation in VASP: Methods and Best Practices
Awarded Jun 25 at 5:16
What are good ways to reduce computing time when working with large systems in VASP?
Awarded Jun 24 at 2:53
Properties that can be deduced from Band structure and DOS
Awarded Jun 23 at 1:31
Difference between Van der Waals (DFT-D and DFT-D3) corrections in ab-initio calculations
Awarded Jun 7 at 21:17
When should I use dipole correction?
Awarded Jun 4 at 21:50
Recalculate atom positions to account for periodic boundary conditions
Awarded Jun 4 at 9:05
Does QC convergence mode in Gaussian make a difference?
Awarded May 26 at 0:37
What correlation effects are included in DFT?
Awarded May 20 at 19:21
Running Quantum ESPRESSO in WSL/Ubuntu with my consumer-grade GPUs?
Awarded May 20 at 13:28
What are Pair Natural Orbitals?
Awarded May 19 at 15:57
How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database
Awarded May 8 at 9:37
How to understand the spin of exciton?
Awarded Apr 27 at 7:33
How to calculate sigma-profile using COSMO/RS and Gaussian 16?
Awarded Mar 19 at 14:33
Using the VACF command in LAMMPS to get the velocity autocorrelation function
Awarded Mar 6 at 13:42
What is the difference between U(1) and O(2) symmetry?
Awarded Mar 6 at 2:09
How to identify a semi-metal from the band structure?
Awarded Mar 1 at 12:55
How to choose pseudopotential for DFT calculations in Quantum ESPRESSO?
Awarded Feb 22 at 20:50
Does the Schrödinger equation have unique solutions?
Awarded Feb 22 at 17:08
How to generate a 3D electron density surface from fchk file using GaussView 6 without Gaussian
Awarded Feb 22 at 1:30
What's the difference between charge density and the electron localization function (ELF)?
Awarded Feb 20 at 7:14
How to get atomic orbital coefficients in PySCF
Awarded Feb 17 at 20:04
HSE06+SOC method using VASP
Awarded Feb 17 at 12:32
Convert ase atoms to pymatgen structure
Awarded Feb 11 at 5:07
Parallelization in VASP
Awarded Feb 6 at 13:37
VMD Periodic boundary wrapping using pbc wrap
Awarded Jan 31 at 14:00
What are the types of ab initio Molecular Dynamics?
Awarded Jan 27 at 20:07
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