Matter Modeling

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First question with score of 1 or more.
Awarded 1026 times.
Help to create nanocomposite with material studio
Awarded 1 hour ago
Gaussian 18: Relaxed scan using Jacobi coordinates expressed using generalized internal coordinates
Awarded 6 hours ago
Where can I read about Valleytronics?
Awarded 2 days ago
LBFGS -- Incomplete Convergence due to BadIntpln
Awarded 2 days ago
Is there a way to force GROMACS to keep a certain density for water?
Awarded Nov 29 at 20:36
What are the types of solvation models?
Awarded Nov 29 at 17:10
Free energy calculations for lammps
Awarded Nov 27 at 18:19
How to define new 2D-structure in Quantum ATK?
Awarded Nov 27 at 15:05
Why am I observing spin-orbit coupling in only one direction (spin up or spin down) in SIESTA (DFT)?
Awarded Nov 25 at 11:08
How to perform atomistic spin dynamics (ASD) Ab Initio Molecular Dynamics (AIMD) using VASP?
Awarded Nov 25 at 10:20
Thermal conductivity and diffusivity of diatomite (also known as diatomaceous earth or kieselguhr)
Awarded Nov 24 at 20:56
Is a D-Wave quantum computer able to do TD-DFT calculations?
Awarded Nov 24 at 13:51
(post deleted or otherwise unavailable)
Awarded Nov 23 at 17:25
What are the observables when a quantum system is comprised of orthogonal spacetimes?
Awarded Nov 23 at 17:25
Is there a way to add 4f-oribital information in Pseudopotential?
Awarded Nov 23 at 13:55
How to define the space group of a new material?
Awarded Nov 23 at 12:42
How to make Pd(111) supercell (√3×√3)R30 via VESTA
Awarded Nov 23 at 12:42
Fitting of Brich-Murnaghan equation of state
Awarded Nov 20 at 7:58
When optimizing AMBER molecular dynamics parameters for protein-ligand interactions, how do I balance accuracy and efficiency?
Awarded Nov 18 at 15:55
Confinement of atoms and molecules
Awarded Nov 17 at 19:42
Is it possible to find H-bond enrgy with O-H distance less than 0.95A?
Awarded Nov 17 at 17:02
Adsorption of Li on GeC (optimization problem)
Awarded Nov 15 at 0:09
Noise in VASP Band Structure Generation with SOC
Awarded Nov 14 at 5:08
(post deleted or otherwise unavailable)
Awarded Nov 13 at 20:21
Fermi Energy in Band Structure
Awarded Nov 13 at 18:41
(post deleted or otherwise unavailable)
Awarded Nov 13 at 3:26
Log_linearization [migrated]
Awarded Nov 11 at 21:32
What are the appropriate boundary conditions for simulating shear deformation of a screw dislocation in LAMMPS?
Awarded Nov 11 at 21:32
Structural phase transition under uniaxial strain
Awarded Nov 11 at 10:41
How to set the LMAXMIX tag in VASP for the material BaLaMn2O6?
Awarded Nov 11 at 2:26
Is it possible to predict reduction reaction products with a Gaussian program?
Awarded Nov 10 at 10:55
How do I calculate XPS spectra for molecules to match experimental spectra?
Awarded Nov 9 at 13:36
VESTA object selection not working reliably
Awarded Nov 8 at 12:11
Can adsorption energy be upto -8 eV for VOC adsorption in MoS2 layer?
Awarded Nov 7 at 12:00
Having difficulty creating the β-tellurene structure in VESTA
Awarded Nov 6 at 22:18
How do I install Quantum ESPRESSO on Windows 10?
Awarded Nov 6 at 17:02
Updated book/chapter or review article with broad perspective on computational chemistry
Awarded Nov 6 at 0:01
My INCAR file, POSCAR, and KPOINTS are same for GGA, however after the PBE calculation, I found that the bandgap is Changing. Why is that happened?
Awarded Nov 2 at 18:20
BZ grid and susceptibility for numerical Pauli limit calculation
Awarded Nov 1 at 12:20
Table of Largest CI Components in PySCF CASSCF Calculation
Awarded Oct 30 at 13:57
Modeling techniques for simulating the electronic and structural properties of Transition Metal Dichalcogenide nanotubes
Awarded Oct 30 at 10:25
How to calculate kslice_b2 and kslice_b1 in wannierization?
Awarded Oct 26 at 12:27
What is the difference between non self consisent calculation and single-shot calculation?
Awarded Oct 24 at 20:45
Adsorption of naphthalene on graphene oxide sheets with gmx
Awarded Oct 24 at 16:17
obabel error OpenAndSetFormat Cannot open
Awarded Oct 24 at 1:15
Running molecular docking simulation between two proteins
Awarded Oct 23 at 16:07
How can I maximize both CPU and GPU usage when running OpenACC VASP?
Awarded Oct 18 at 17:15
About Geometry and Energy calculations in castep
Awarded Oct 18 at 3:08
Berendsen thermostat: why are the two time constants not equal?
Awarded Oct 16 at 18:57
How does the line search in geometry optimisations work?
Awarded Oct 16 at 16:17
Correlation tables between irreps for f orbitals
Awarded Oct 16 at 15:42
SCF calculations using HSE hybrid functional dying/stopping? [closed]
Awarded Oct 16 at 13:55
I need molecular dynamics simulations input file for hexagonal heterostructures in quantum espresso [closed]
Awarded Oct 16 at 1:26
Explicit calculation of Poisson's ratio using energies from a potential energy surface [closed]
Awarded Oct 14 at 1:05
Convex hull calculations with WIEN2k
Awarded Oct 13 at 19:50
Is DFT+U an ab initio based method? [duplicate]
Awarded Oct 13 at 13:04
Gauge constraint in the definition of the Z2 invariant
Awarded Oct 9 at 1:35
How to read multiple Atoms objects from a single file using ASE
Awarded Oct 7 at 12:26
How to get Born effective charge using ph.x for compounds whose constituents are metallic?
Awarded Oct 5 at 7:18
OOM Error Calculating ESP Charges with Psi4
Awarded Oct 5 at 0:18
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