Matter Modeling

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Answer a question more than 60 days later with score of 5 or more. This badge can be awarded multiple times.
Awarded 183 times.
Why do we have so many DFT codes (softwares)? Are they redundant?
Awarded 2 days ago
Calculating enthalpy of a chemical reaction using DFT
Awarded Mar 13 at 15:41
Easy ways to generate "teaching" band structures in Python?
Awarded Mar 13 at 9:42
A python compatible GUI chemical drawing library/software
Awarded Feb 10 at 8:58
Generalized Born implicit solvent models and pairwise descreening
Awarded Feb 6 at 2:47
Rdkit: How can I get a weighted adjacency matrix where the weights are bond lengths, from the SMILES of my molecule?
Awarded Feb 3 at 17:05
How can I prove that a material is ferroelectric using DFT?
Awarded Jan 31 at 18:26
Constructing a molecular polarizability tensor from sets of atomic polarizabilities?
Awarded Jan 6 at 17:47
Have experimental electron densities ever been used in a DFT calculation?
Awarded Jan 3 at 4:47
Total force calculated with cp2k not zero
Awarded Jan 1 at 18:06
Best resources for someone going from experimental to computational chemistry
Awarded Dec 19, 2022 at 10:10
What are the recent developments of GW@BSE to simulate the excited properties of materials?
Awarded Dec 15, 2022 at 17:36
How to run 2nd generation CPMD in CP2K?
Awarded Dec 13, 2022 at 11:57
Easy ways to generate "teaching" band structures in Python?
Awarded Dec 13, 2022 at 0:51
What are the freely available crystal-structure visualization softwares?
Awarded Dec 11, 2022 at 21:56
What are the freely available crystal-structure visualization softwares?
Awarded Dec 5, 2022 at 6:36
What are the freely available crystal-structure visualization softwares?
Awarded Dec 3, 2022 at 13:35
Is there a simple free working code that implements Hartree–Fock or DFT?
Awarded Dec 3, 2022 at 8:05
Geometry optimization for n-layers in VASP
Awarded Nov 28, 2022 at 19:32
Software for solving quantum systems in 1D and 2D
Awarded Nov 1, 2022 at 19:43
Tools for working with tight-binding models
Awarded Nov 1, 2022 at 13:35
How to start with the elastic properties of 2D materials using the VASP code?
Awarded Oct 27, 2022 at 7:25
Is there a more efficient hard sphere packing algorithm?
Awarded Oct 16, 2022 at 14:43
Stability using Phonon Calculation
Awarded Oct 4, 2022 at 11:41
Smearing values for different codes
Awarded Sep 22, 2022 at 14:22
Is there a list of all universality classes for phase transitions with examples of each?
Awarded Aug 18, 2022 at 19:47
Should I add vdW interaction to estimate chemical potential of metallic elements?
Awarded Jul 30, 2022 at 16:04
How to plot a Gaussian cube file with python/matplotlib?
Awarded Jul 27, 2022 at 17:57
Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good?
Awarded Jul 14, 2022 at 0:41
How to understand the spin of exciton?
Awarded Jul 7, 2022 at 4:47
How to calculate formation energy using DFT+U?
Awarded Jun 5, 2022 at 1:02
How are 1-electron and 2-electron integrals done in PySCF?
Awarded May 8, 2022 at 12:57
Determining Fermi energy in density functional theory
Awarded Apr 16, 2022 at 9:21
Does anyone know any software for MD simulation which include the effect of magnetic field?
Awarded Apr 14, 2022 at 22:11
What are some cloud services for computing?
Awarded Mar 31, 2022 at 14:08
How do I know if the reconstruction in the picture is a 2x2 reconstruction?
Awarded Mar 29, 2022 at 13:03
Recommended code to do XAS/XES/RIXS calculations with?
Awarded Mar 22, 2022 at 0:33
Reaction rate estimation for relatively complex reactions
Awarded Mar 16, 2022 at 14:48
Visualize electron density using pyscf
Awarded Mar 12, 2022 at 20:13
General Techniques for Smart Sampling in Matter Machine Learning?
Awarded Feb 21, 2022 at 1:50
Is it right to neglect very small imaginary frequencies?
Awarded Feb 12, 2022 at 23:05
Benchmarking Monte Carlo simulations of polymers
Awarded Feb 5, 2022 at 15:55
Installing Quantum ESPRESSO on an Apple M1 processor possible?
Awarded Feb 4, 2022 at 19:51
Bond Order: When and how is it used today?
Awarded Jan 30, 2022 at 17:09
Methods to determine the vacuum level in 2D compounds in the presence of dipoles
Awarded Jan 27, 2022 at 1:56
What is the closest thing we have to "the" universal density functional?
Awarded Jan 24, 2022 at 6:30
Determining Fermi energy in density functional theory
Awarded Jan 17, 2022 at 15:35
Help with understanding topologically-protected edge states in domain wall systems
Awarded Jan 13, 2022 at 2:41
How to process electron-density data from a CHGCAR for better handling?
Awarded Jan 11, 2022 at 3:01
Why do neutrons scatter from carbon when its nucleus has no magnetic moment?
Awarded Jan 6, 2022 at 18:27
What are the types of Quantum Molecular Dynamics (QMD)?
Awarded Jan 4, 2022 at 16:36
Transition dipole matrix element
Awarded Jan 1, 2022 at 13:57
Can we "invert" Density Functional Theory through sufficiently accurate experiment?
Awarded Dec 29, 2021 at 15:34
Why are condensed matter predictions considered on par with experiment, while structural biology modeling receives more skepticism?
Awarded Dec 26, 2021 at 11:17
Bond Order: When and how is it used today?
Awarded Dec 23, 2021 at 22:36
Is there a free package with robust CASSCF functionality?
Awarded Dec 18, 2021 at 21:42
Materials Modeling with Raspberry Pi?
Awarded Dec 9, 2021 at 19:21
Are there any other options beyond increasing the k-sampling and the number of unoccupied bands, to achieve better results?
Awarded Dec 9, 2021 at 16:11
Is there a free package with robust CASSCF functionality?
Awarded Dec 5, 2021 at 12:47
What are the freely available crystal-structure visualization softwares?
Awarded Nov 24, 2021 at 21:15
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