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Matter Modeling

Benefactor

 Benefactor
First bounty you manually award on your own question.
Awarded 42 times.
Which properties can be directly obtained from Electron Charge Density (obtained from CHGCAR in VASP, etc.) and no other info?
Awarded May 1 at 1:40
Do the bottom layers of the slab need to be fixed when we use DFPT or finite displacement methods to compute the phonon spectrum of a surface?
Awarded Apr 30 at 14:26
Why my Relax calculation is not stopping?
Awarded Apr 20 at 6:55
Are there any free or free quantum chemistry codes which can apply an external field gradient?
Awarded Mar 11 at 3:03
OpenMPI not running under SLURM in UBUNTU with ORCA?
Awarded Feb 13 at 12:01
Computing energy and forces directly from machine learned wavefuntion/density
Awarded Feb 6 at 16:27
Time Evolution of the Hartree-Fock Wave Function
Awarded Jul 21, 2023 at 23:22
Keeping a coarse grained particle off plane (Molecular Dynamics)
Awarded Jul 10, 2023 at 14:15
Symmetrization of elastic constants based on rotational symmetry in Pymatgen
Awarded May 3, 2023 at 10:55
Why are maximally localized Wannier functions supposed to be real?
Awarded Apr 3, 2023 at 4:41
Why do we not get DOS by summing over all the PDOS?
Awarded Mar 11, 2023 at 12:12
Do I have to use the same functional for dielectric function calculations, as the one used for relaxing the structure?
Awarded Jan 28, 2023 at 6:46
How to Derive the Kong-Chakrabarty Mixing Rules
Awarded Jan 25, 2023 at 2:27
Optimise S1 geometry with CASSCF in ORCA
Awarded Jan 20, 2023 at 9:05
Constructing a molecular polarizability tensor from sets of atomic polarizabilities?
Awarded Jan 7, 2023 at 23:52
Empty orbitals in Transiesta
Awarded Dec 8, 2022 at 8:36
A question about plotting: how to plot octahedrons as well as d orbitals effectively?
Awarded Jul 5, 2022 at 10:51
How can I create a small graphene flake for LAMMPS?
Awarded May 20, 2022 at 23:18
How to choose the best SIGMA value in VASP?
Awarded Dec 24, 2021 at 19:08
Should one consider the spatial degeneracies of the electronic state while calculating the Gibbs free energy?
Awarded Dec 6, 2021 at 21:02
What software can I use for gas adsorption calculations?
Awarded Nov 25, 2021 at 1:49
Simulation of charged species with plane-waves in Quantum Espresso
Awarded Oct 29, 2021 at 21:08
SCF Calculation not converging after two decimal places in Quantum ESPRESSO
Awarded Jun 28, 2021 at 21:27
Best protocol for finding liquid–solid coexistence curve in molecular dynamics?
Awarded Jun 14, 2021 at 0:57
How to canonicalize SMILES written with aromatic bond symbols (:)?
Awarded May 19, 2021 at 6:46
How to get order constitution data for single equilibrium calculation in Thermo-Calc's TC Python module?
Awarded Apr 25, 2021 at 14:32
What software can do RNA secondary structure prediction?
Awarded Apr 19, 2021 at 11:57
Programs/Libraries for calculating solvent excluded surface and excluded volume
Awarded Mar 21, 2021 at 20:27
What is the source of error in this mBJ-LDA calculation?
Awarded Feb 19, 2021 at 15:25
Energy cut-off value for conformer calculations
Awarded Dec 15, 2020 at 7:50
Energy decomposition analysis (EDA) at transition state
Awarded Nov 12, 2020 at 22:11
How to make the input generator plugin work in Avogadro 2 on GNU/Linux?
Awarded Sep 9, 2020 at 22:30
Permissible amount of forces on ions in a relaxed structure
Awarded Aug 24, 2020 at 17:11
What progress has been made in modelling photocatalytic reactions on semiconductor surfaces?
Awarded Aug 4, 2020 at 2:36
What are the types of DFT?
Awarded Jul 24, 2020 at 17:10
Justification for use of Screened Functionals
Awarded Jul 16, 2020 at 19:40
How does the mBJ potential give an accurate band gap as compared to LDA and GGA?
Awarded May 24, 2020 at 15:41
How to model a random distribution of molecules attached to a surface?
Awarded May 21, 2020 at 14:08
What are examples of materials that closely correspond to the Heisenberg model?
Awarded May 21, 2020 at 2:31
In DFT, while studying a system using different exchange-correlation functional approximations, are we expected to check convergence for each method?
Awarded May 14, 2020 at 3:33
In molecular mechanics, how are van der Waals forces modelled?
Awarded May 13, 2020 at 14:04
How are continued fractions related to quantum materials?
Awarded May 12, 2020 at 7:11