Matter Modeling

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Awarded 876 times.
Fermi Energy in Band Structure
Awarded Nov 15 at 8:40
What is the role of a chemist in computational chemistry?
Awarded Nov 10 at 17:50
How to calculate the formation energy of a monolayer using VASP?
Awarded Nov 7 at 13:49
How to create a 3D band structure from DFT band structure calculation?
Awarded Oct 24 at 6:40
What are the freely available crystal-structure visualization softwares?
Awarded Oct 20 at 5:34
How to model an anti-ferromagnetic crystal in quantum ESPRESSO properly?
Awarded Oct 15 at 15:17
Software for quantum electrodynamics?
Awarded Sep 19 at 21:40
How may I install the latest version of a software?
Awarded Sep 7 at 20:05
Molecular orbitals and active space
Awarded Sep 7 at 16:01
Why are Coulomb interactions modeled with just r, not r squared?
Awarded Sep 1 at 0:51
Introduction to protein folding for mathematicians
Awarded Aug 31 at 18:20
Which output file from CASTEP after geometry optimization is like with the CONTCAR from VASP?
Awarded Aug 27 at 3:16
SCAN-RVV10 geometry optimization
Awarded Aug 11 at 18:25
Hubbard U correction for Copper
Awarded Aug 2 at 20:47
Problems with finding the unit cell from a CIF file and extracting XYZ coordinates using a software
Awarded Jul 26 at 10:18
How to construct a Tight-Binding Hamiltonian from first-principles computations?
Awarded Jul 25 at 10:26
What factors could cause a calculation to run successfully on a laptop but encounter issues on an HPC system?
Awarded Jul 25 at 9:15
Why the Open Babel submenu is faded out in Avogadro 2 and I can't optimize geometry in Mint 20?
Awarded Jul 24 at 7:57
How accurate is DFTB+ in reproducing DFT result?
Awarded Jul 20 at 21:16
What programming language do matter modelers generally use?
Awarded Jul 11 at 11:02
How can I specify different theory levels for different atoms in Gaussian?
Awarded Jul 5 at 21:04
Citizen science projects in Matter Modeling
Awarded Jul 3 at 5:48
Are there any MD packages that do proper free energy sampling in the NPT ensemble?
Awarded Jun 21 at 14:20
What are some cloud services for computing?
Awarded Jun 14 at 10:11
How to calculate the conformational entropy of a molecule?
Awarded Jun 7 at 17:09
How to write my own density functional theory (DFT) code in Python?
Awarded Jun 5 at 8:10
Properties that can be deduced from Band structure and DOS
Awarded Jun 1 at 5:15
What does capital sigma followed by an integer (Σn) mean in the context of grain boundaries?
Awarded May 17 at 4:50
Difficulty in interpreting electronic band structures in solid state physics
Awarded May 15 at 17:12
Physical interpretation of k-points
Awarded May 14 at 9:16
Are meta-GGA functionals SCAN (and its variants) ok to use in planewave DFT with the PBE pseudopotentials?
Awarded May 10 at 5:04
If total energies differ across different software, how do I decide which software to use?
Awarded May 4 at 3:25
How to understand the crystal field splitting of d-orbitals in a trigonal prismatic geometry?
Awarded May 3 at 17:55
Programs/Libraries for calculating solvent excluded surface and excluded volume
Awarded Apr 29 at 13:52
What are the freely available crystal-structure visualization softwares?
Awarded Apr 27 at 12:18
What are the freely available crystal-structure visualization softwares?
Awarded Apr 27 at 2:05
Why are Norm-conserving Pseudopotentials considered so important?
Awarded Apr 25 at 11:06
How to generate the high symmetry paths for band structure calculations?
Awarded Apr 21 at 10:10
What are the common acronyms in Materials Modelling?
Awarded Apr 5 at 13:21
How to run single point energy calculation on Mg2Si in VASP
Awarded Apr 5 at 12:20
How can I run my calculations on a remote server?
Awarded Apr 1 at 12:08
How to analyze the space group of a relaxed structure that has fractional site occupancies
Awarded Apr 1 at 8:06
How to create a Potential Energy Surface in Chemcraft?
Awarded Mar 27 at 13:36
What are some codes available for Dynamical Mean Field Theory (DMFT)?
Awarded Mar 20 at 20:45
How to master Fortran with minimal effort?
Awarded Mar 17 at 12:25
How to calculate the effective mass from DFT band calculations?
Awarded Mar 16 at 14:31
Can you estimate the electronic excited state lifetime of a molecule?
Awarded Mar 14 at 23:56
Easy ways to generate "teaching" band structures in Python?
Awarded Mar 13 at 9:42
Running an ORCA calculation from Python
Awarded Mar 10 at 10:51
How exactly does one compute the vibrational density of states from the output of a molecular dynamics simulation?
Awarded Mar 10 at 9:20
Simulating autoionization of small molecules using DFT or AIMD
Awarded Mar 8 at 20:57
Standard values for level of convergence
Awarded Mar 7 at 6:49
Generate structure using atomic coordinates
Awarded Mar 6 at 23:42
What is the difference between DOS and PDOS?
Awarded Mar 2 at 19:28
Is there a more efficient hard sphere packing algorithm?
Awarded Feb 3 at 18:25
Do the U values affect structure optimization with the DFT+U simulation to optimize crystal structure?
Awarded Feb 1 at 5:57
Qualitatively, How do MEAM Potentials Work?
Awarded Jan 29 at 21:03
Installing Quantum ESPRESSO on an Apple M1 processor possible?
Awarded Jan 28 at 21:40
How to calculate the computational time required for a MD simulation
Awarded Jan 7 at 12:57
Why does Quantum ESPRESSO need 13TB of RAM for a (3x3x3)nm supercell?
Awarded Dec 22, 2022 at 14:56
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