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Matter Modeling

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Answer a question with score of 1 or more.
Awarded 627 times.
Calculating the electronic potential energy for hydrogen system using plane waves: What causes the poor convergence?
Awarded 43 mins ago
What are the best tools to plot bandstructures?
Awarded 2 days ago
Problematic optimization of excited states
Awarded Sep 4 at 2:11
Methods of convergence in GW-BSE calculations: Quantum ESPRESSO and BerkleyGW
Awarded Aug 17 at 9:57
Photorealistic Rendering: How To?
Awarded Aug 7 at 7:32
What is the meaning of EATOM tag in the POTCAR files of VASP?
Awarded Aug 7 at 7:32
How to automate GROMACS analysis in a bash script?
Awarded Jul 28 at 10:05
Error running USPEX with VASP locally
Awarded Jul 23 at 15:09
Creating 1M NaCl solution using PACKMOL
Awarded Jul 14 at 21:51
How may I get reasonable lattice constants of hybrid halide perovskite material ((BA)2PbBr4 here) using SIESTA?
Awarded Jul 1 at 7:41
Why is ACAT not identifying the difference between 2 bridge sites on a surface slab?
Awarded Jun 27 at 13:26
(post deleted or otherwise unavailable)
Awarded Jun 27 at 0:57
Temperature dependent Structural and electronic Properties in Quantum espresso
Awarded Jun 26 at 18:41
How to set up a calculation including dummy atoms in Dalton Quantum Chemistry Package?
Awarded Jun 20 at 12:52
siesta 5.0 compilation issues with spack
Awarded Jun 11 at 18:27
Why does my POSCAR file say I have 4 Pd atoms when I actually have 14 based on my structure from a crystal database?
Awarded Jun 9 at 10:51
SCF not converging during NEB calculation
Awarded Jun 8 at 10:05
Siesta 5.0 compilation fails with "Deferred-length character component 'message' at (1) is not yet supported" message
Awarded Jun 8 at 10:05
SCF not converging during NEB calculation
Awarded Jun 7 at 11:32
What major advances in theoretical and computational chemistry have been made in recent decades?
Awarded May 10 at 1:20
Are there non-antisymmetric solutions to the electronic Hamiltonian?
Awarded May 3 at 12:05
Why is CPHF/CPKS necessary for calculating second derivatives?
Awarded Apr 22 at 13:10
Complex formation site between polymer and external compound
Awarded Apr 19 at 11:16
Structural stability of Graphene
Awarded Apr 19 at 2:05
Exploring Band Structure and Density of States Visualization Tools for VASP Calculations
Awarded Apr 17 at 18:34
optical properties in IR region
Awarded Apr 17 at 14:26
Options for automated Q-Chem input file generation
Awarded Apr 12 at 22:04
How to add atom attribute molecule for each layer in LAMMPS?
Awarded Apr 12 at 7:33
vc-relax calculation on two-dimensional slab
Awarded Apr 10 at 2:06
How to apply sublattice model for a ternary system?
Awarded Apr 9 at 17:21
VASP & Q.E - Crossing in the band structure in Weyl (nodes) and Dirac materials
Awarded Apr 7 at 0:08
How to identify small molecules in a structure without bonds
Awarded Apr 5 at 22:18
How to identify small molecules in a structure without bonds
Awarded Apr 5 at 9:50
How to put adsorbate on the surface by ASE
Awarded Mar 31 at 3:15
How to parse GDB SMI file?
Awarded Mar 26 at 17:04
Given a .gro file of a monomer, how to polymerize it?
Awarded Mar 8 at 13:26
Are there any free or free quantum chemistry codes which can apply an external field gradient?
Awarded Mar 5 at 21:19
Calculation of S1 energy in Gaussian
Awarded Mar 2 at 16:49
Simple Quantum Espresso-Phonon
Awarded Feb 21 at 7:00
Velocity autocorrelation function for molecular dynamics trajectory
Awarded Feb 16 at 13:03
How to compute the Elastic Modulus of a molecule using GROMACS?
Awarded Feb 16 at 13:03
How to use the CI method to compute the order of the molecular orbitals of the nitrogen molecule
Awarded Feb 16 at 6:12
Kpt boundaries for cubic supercell
Awarded Feb 14 at 12:19
Bromine basis set problem
Awarded Feb 8 at 13:22
(post deleted or otherwise unavailable)
Awarded Jan 31 at 17:18
How do I draw perovskite structure with own without CIF file?
Awarded Jan 23 at 15:51
How can I calculate ionization energies and electron affinities with MOPAC?
Awarded Jan 23 at 10:25
Povray rendering of Jmol visualization appears brighter
Awarded Jan 17 at 2:32
problem with the input at ZINCPharmer
Awarded Jan 11 at 13:11
Visualizing magnetic moments of Quantum espresso input/output files
Awarded Jan 5 at 3:25
Is water penetration and fatty acid dissolution reasonable when Gromacs modelling of an aqueous lipid bilayer?
Awarded Jan 1 at 21:55
How to model adsorbate layer on a monolayer graphene surface using ASE
Awarded Jan 1 at 4:56
ASE: How to plot the irreducible Brillouin zone and this bandpath from a bandpath object
Awarded Dec 18, 2023 at 18:04
In the Chemistry Development Kit (CDK) IMolecule interface is missing
Awarded Dec 16, 2023 at 10:06
Number of electrons per cell
Awarded Dec 8, 2023 at 18:10
Visualising the spatial distribution of water structure using VMD
Awarded Dec 8, 2023 at 17:35
ASE reading cell dimensions from XYZ file generated by I-Py
Awarded Dec 5, 2023 at 3:09
What is the branching space of a conical section?
Awarded Dec 4, 2023 at 23:02
Issue building deepmd kit for a plugin version of LAMMPS
Awarded Nov 29, 2023 at 19:26
Fitting of Brich-Murnaghan equation of state
Awarded Nov 20, 2023 at 13:46
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