Matter Modeling

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Awarded 413 times.
How to rectify the error "Lost atoms: original 28437 current 3659" in LAMMPS?
Awarded Jun 27, 2020 at 1:40
What is Gaussian16's read-file logic when using ONIOM with genecp?
Awarded Jun 25, 2020 at 13:12
Is there any DFT code or software that has the option to use this exact exchange-correlation energy functional?
Awarded Jun 22, 2020 at 23:08
What contributes to the total enthalpy of a system?
Awarded Jun 22, 2020 at 9:02
Mathematical expression of SCAN (Strongly Constrained and Appropriately Normed) constraints in DFT
Awarded Jun 19, 2020 at 13:12
How to calculate sigma-profile using COSMO/RS and Gaussian 16?
Awarded Jun 19, 2020 at 1:19
What do phonon dispersion (or lattice dynamics) studies include?
Awarded Jun 14, 2020 at 13:27
What is the impact of the orientation of a molecule in cartesian coordinates to molecular properties?
Awarded Jun 13, 2020 at 19:01
How to analyze the space group of a relaxed structure that has fractional site occupancies
Awarded Jun 12, 2020 at 14:18
The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)?
Awarded Jun 4, 2020 at 8:18
Difference between Van der Waals (DFT-D and DFT-D3) corrections in ab-initio calculations
Awarded May 31, 2020 at 18:10
What is the precise location of the grid points/voxels in a Gaussian .cube file?
Awarded May 31, 2020 at 17:34
How the projected density of states is built
Awarded May 30, 2020 at 14:06
How to choose replica exchange interval?
Awarded May 28, 2020 at 3:49
How is Julia used in matter modeling?
Awarded May 27, 2020 at 4:31
What are some approaches to modeling charged point defects in materials?
Awarded May 27, 2020 at 2:41
What exactly is the "Optimizer" in CP2K geometry optimization?
Awarded May 25, 2020 at 1:03
What software is needed in chemoinformatics or materials modeling, that a solo programmer could work on?
Awarded May 21, 2020 at 23:32
Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?
Awarded May 21, 2020 at 23:05
When should geometry relaxation not be performed?
Awarded May 20, 2020 at 22:30
Machine learning interatomic potentials for molecular dynamic simulations: are they good?
Awarded May 20, 2020 at 18:57
Rule-of-thumb for Morse potential cutoff in molecular dynamics?
Awarded May 20, 2020 at 18:21
How is the material $\ce{\alpha-NaMnO2}$ pronounced?
Awarded May 20, 2020 at 17:11
Computational tools for automatic creation of surface slab models of complex systems
Awarded May 20, 2020 at 14:51
How can very small lattices be sufficient for Quantum Monte Carlo simulations?
Awarded May 20, 2020 at 12:47
Is LDA better than GGA for elastic constants?
Awarded May 20, 2020 at 5:45
Should I buy a CPU or a GPU for doing calculations?
Awarded May 19, 2020 at 13:07
How to swap orbitals in ORCA?
Awarded May 18, 2020 at 21:20
Simulating breaking bonds in molecular dynamics
Awarded May 18, 2020 at 20:55
How I can analyze and present docking results?
Awarded May 18, 2020 at 18:31
How to find out the total functional form of the forcefield that is being used for a current simulation in GROMACS?
Awarded May 18, 2020 at 11:17
Molden installation on macOS?
Awarded May 18, 2020 at 7:41
Why is the band structure of a supercell more dense than for simple cell?
Awarded May 17, 2020 at 15:03
Hexagonal lattice optimization
Awarded May 15, 2020 at 9:15
How accurate are the most accurate calculations?
Awarded May 13, 2020 at 15:35
How should one choose the time step in a molecular dynamics integration?
Awarded May 13, 2020 at 9:25
Computing phonon dispersion from molecular dynamics simulations?
Awarded May 12, 2020 at 0:48
What methods can be used to calculate excited-states in molecular crystals?
Awarded May 9, 2020 at 20:20
DFT modeling intermolecular interactions
Awarded May 6, 2020 at 10:06
Is there any good review paper on the density matrix renormalization group (DMRG) method?
Awarded May 6, 2020 at 4:26
How are continued fractions related to quantum materials?
Awarded May 5, 2020 at 6:35
How to calculate diffraction pattern from a model of unit cell?
Awarded May 4, 2020 at 15:16
Approximate equivalence table between Pople's basis sets and Jensen's DFT optimized polarization consistent basis sets (pcseg-n)
Awarded May 4, 2020 at 13:57
What are some servers that are able to host and share our research data?
Awarded May 3, 2020 at 23:26
How to determine, a priori, whether a compound has multireference character?
Awarded May 3, 2020 at 22:55
Why do we have so many DFT codes (softwares)? Are they redundant?
Awarded May 2, 2020 at 21:50
What are the modelling techniques that can be used for simulating microstructure evolution in materials?
Awarded May 2, 2020 at 18:52
What is the largest material that has been studied using density functional theory?
Awarded May 1, 2020 at 23:42
What are the main computational frameworks used in materials modeling?
Awarded May 1, 2020 at 14:04
Best partial atomic charges estimate for crystal field purposes?
Awarded May 1, 2020 at 4:28
Are plane-wave basis sets reliable for modeling adsorption processes?
Awarded Apr 30, 2020 at 23:52
Where is the extended Hückel method (EHM) still used today?
Awarded Apr 30, 2020 at 14:12
In molecular mechanics, how are van der Waals forces modelled?
Awarded Apr 29, 2020 at 12:35
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