Matter Modeling

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Tool to extract rings from zeolite structures
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How to calculate the computational time required for a MD simulation
Awarded Nov 10 at 17:12
Difference of high-frequency and static dielectric constants? [closed]
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Correlation tables between irreps for f orbitals
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Inconsistencies in a famous point group table
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What are the types of DMRG?
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How to get atomic orbital coefficients in PySCF
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How to apply solvent model in Quantum ESPRESSO?
Awarded Aug 26 at 23:49
Visualize electron density using pyscf
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SCAN-RVV10 geometry optimization
Awarded Aug 11 at 18:25
Can I have a bond formed for only one spin?
Awarded Aug 7 at 9:25
Installing Quantum ESPRESSO on an Apple M1 processor possible?
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How to set vacuum space for slabs?
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Time Evolution of the Hartree-Fock Wave Function
Awarded Jul 19 at 22:37
How can I specify different theory levels for different atoms in Gaussian?
Awarded Jul 6 at 14:02
What programs can do electron integrals and SCF calculations with more than one CPU?
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Convert reduced density matrix from M.O. to A.O. basis
Awarded Jun 1 at 16:46
I generated Wannier centers but am having trouble understanding how they relate to the atoms in my system: there are more Wannier centers than atoms?
Awarded May 30 at 7:58
Help understanding square root notation of supercell
Awarded May 21 at 13:37
Difficulty in interpreting electronic band structures in solid state physics
Awarded May 11 at 21:52
How to calculate the potential in Hubbard-U correction and when to apply it?
Awarded May 11 at 6:16
How a beginner should start his studies in ML for chemistry application?
Awarded Apr 26 at 1:41
Free and optimized code for Hartree-Fock calculation in solids
Awarded Apr 20 at 17:16
Does Kohn-Sham DFT use Slater determinants?
Awarded Apr 15 at 0:20
How to run single point energy calculation on Mg2Si in VASP
Awarded Apr 5 at 12:20
What are differences between Mott and Anderson transitions?
Awarded Apr 3 at 10:26
Why are maximally localized Wannier functions supposed to be real?
Awarded Mar 27 at 20:41
How to make a good HSE06 bandstructure for TMDC monolayer material (e.g.: WS2) in terms of VASP calculation INPUTS?
Awarded Mar 25 at 1:40
Is it possible to calculate non-resonant Raman coefficient in Quantum ESPRESSO for systems that require smearing to converge?
Awarded Mar 23 at 15:09
How to build the [111] slab model of NiSe2 with different terminations with ASE tool?
Awarded Mar 15 at 22:26
How to calculate temperature dependent phonon band structure in VASP
Awarded Mar 8 at 2:36
What mathematics/computation heavy resources are available for understanding materials behaviour?
Awarded Mar 7 at 6:49
How to plot the electrostatic potential calculated with XTB?
Awarded Feb 17 at 13:41
Using OpenBabel or RDKIT Python API to generate conformers from a SMILES string
Awarded Feb 7 at 15:53
Generalized Born implicit solvent models and pairwise descreening
Awarded Feb 1 at 8:25
Molecular orbitals and active space
Awarded Jan 11 at 3:11
How to carry out HSE06+SOC band structure calculation using VASP?
Awarded Dec 20, 2022 at 20:49
Is the dynamics of a peptide molecule Markovian?
Awarded Dec 12, 2022 at 23:42
How to make a python code that can read a .xyz file and find distance, angle and dihedral angle between atoms?
Awarded Dec 10, 2022 at 11:17
How to calculate/plot molecular orbitals with XTB?
Awarded Dec 10, 2022 at 11:17
Improving my programming for computational chemistry/physics
Awarded Dec 9, 2022 at 17:40
Is there a simple free working code that implements Hartree–Fock or DFT?
Awarded Dec 1, 2022 at 17:10
Software recommendations to construct band structures using tight binding
Awarded Nov 14, 2022 at 18:58
Should one perform geometry optimisation before calculating electronic/phonon band structures via DFT?
Awarded Nov 11, 2022 at 18:32
How to input 3D coordinates from xyz file and connectivity from SMILES in rdkit?
Awarded Nov 9, 2022 at 16:07
Why do we need to build a supercell to use the DFPT in Phonopy interfaced with VASP?
Awarded Nov 7, 2022 at 5:18
Have experimental electron densities ever been used in a DFT calculation?
Awarded Nov 5, 2022 at 13:18
Proposing a 2D quasicrystal; what are the necessary and sufficient conditions? (If it looks like a duck and quacks like a duck, or...?)
Awarded Oct 17, 2022 at 11:15
Topological order in Weyl Semimetal
Awarded Oct 9, 2022 at 5:03
What is the state-of-the-art in current flexible water models?
Awarded Sep 17, 2022 at 5:40
Best resources for someone going from experimental to computational chemistry
Awarded Aug 31, 2022 at 18:17
Is it possible to calculate the pka value of different H atoms on one molecule?
Awarded Aug 12, 2022 at 23:57
Artificial intelligence is a hot topic, but should I pursue it if I'm interested in Matter Modeling?
Awarded Aug 11, 2022 at 8:26
What does machine learning learn about DFT?
Awarded Aug 7, 2022 at 0:45
Getting interpretable chemical information from hashed molecular fingerprints
Awarded Jul 28, 2022 at 16:37
(post deleted or otherwise unavailable)
Awarded Jul 14, 2022 at 21:34
Temperature Effect on Band gap in solid state calculation
Awarded Jun 26, 2022 at 15:56
How to define a chemical bond computationally? [closed]
Awarded Jun 21, 2022 at 12:56
How reactivity of a organic molecule depends upon HOMO and LUMO
Awarded Jun 16, 2022 at 3:05
Kramer's Degeneracy and Antiferromagnetism
Awarded Jun 10, 2022 at 18:41
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