Matter Modeling

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Awarded 415 times.
Implementation of one-elecron integrals in a Hartree-Fock program
Awarded Sep 2, 2022 at 12:40
How to add different basis sets to different atoms in a calculation (Gaussian 16) when freezing certain atoms?
Awarded Sep 1, 2022 at 6:42
Basis Set to analyze a molecule that involves silver
Awarded Aug 30, 2022 at 1:55
How does one decide the directions in which they will calculate effective mass?
Awarded Aug 24, 2022 at 14:27
Number of k-points vs number of electrons: which is more significant in terms of computational cost for plane-wave calculations?
Awarded Aug 21, 2022 at 20:17
How to find which atoms/bonds contribute to the particular section of band structure?
Awarded Aug 17, 2022 at 7:52
What is the best algorithm for ERIs of contracted gaussian atomic orbitals
Awarded Aug 16, 2022 at 17:26
Molecular orbital values on grid points in PySCF?
Awarded Aug 16, 2022 at 12:49
Is there a pre-compiled Quantum ESPRESSO?
Awarded Aug 14, 2022 at 21:17
Water dimer and Free Energy Perturbation (FEP)
Awarded Aug 10, 2022 at 5:16
SOC calculations in VASP
Awarded Aug 9, 2022 at 12:31
Suggestion for getting a type of plot
Awarded Jul 28, 2022 at 11:37
Are there interesting applications of estimating the energy for generalizations of the Heisenberg model?
Awarded Jul 18, 2022 at 11:56
Can energies obtained with different pseudopotentials be compared?
Awarded Jul 12, 2022 at 0:45
A different way to optimize triplets?
Awarded Jul 9, 2022 at 19:41
Generate grid coordinates from PySCF DFT package for plotting grid points
Awarded Jul 1, 2022 at 9:41
Are there any available tools to implement Jellium models?
Awarded Jun 24, 2022 at 6:51
How to map high symmetry points from primitive cell to conventional cell?
Awarded Jun 20, 2022 at 6:35
Is there a sequence/sum of commonly used, closed-form "DFT functional"s that mathematically converges to the exact exchange-correlation potential?
Awarded Jun 17, 2022 at 3:15
What's a quick way to get a molecular bond length using a Newtonian model?
Awarded Jun 9, 2022 at 21:51
How to read QE's wfc*.dat files with python
Awarded Jun 8, 2022 at 18:08
Calculate Hessian for configurations that are not at the minimum of the Potential Energy Surface
Awarded Jun 8, 2022 at 3:25
Is the HOMO energy obtained from GW calculation always a value relative to the vacuum energy (-Ip)?
Awarded May 30, 2022 at 8:32
Meaning of Kronecker Product in Transport Theory behind BoltzTrap2
Awarded May 29, 2022 at 20:31
How to build cartesian representations of spherical Gaussian basis functions?
Awarded May 24, 2022 at 4:16
How do you approach solving for lattice constants (a, b, and c) for orthorhombic structures using Quantum Espresso?
Awarded May 18, 2022 at 1:52
What are the precise forms for the SU(2) and rotation matrices in VASP?
Awarded May 17, 2022 at 3:36
Exporting IFD output to poseviewer file
Awarded May 10, 2022 at 19:05
Transiesta output through a single gold atom
Awarded May 10, 2022 at 11:05
What's the point of doing high accuracy spectroscopy calculations?
Awarded May 10, 2022 at 5:04
Analytic gradient and hessian for B3LYP
Awarded Apr 27, 2022 at 10:55
Basis sets optimized for CCSDT(Q) calculations
Awarded Apr 25, 2022 at 18:07
ORCA: meaning of numbers in ORCA.out of MOLECULAR ORBITALS for STO-3G Lithium
Awarded Apr 18, 2022 at 8:31
COSMO Model and Electric Potential on the Surface of the Cavity Inside Perfect Conductor
Awarded Apr 17, 2022 at 12:56
How to add molecules to a specific location in periodic box using gromacs?
Awarded Apr 4, 2022 at 10:50
Units of SASA generated from GROMACS gmx_sasa?
Awarded Mar 28, 2022 at 20:01
Convert SMILES format to Amino Acid masses using RDKit - Cyclopeptides
Awarded Mar 27, 2022 at 10:50
Hartree-Fock Method: Projection of density matrix onto a larger basis set
Awarded Mar 20, 2022 at 10:17
How can the GGA functionals in libxc be evaluated?
Awarded Mar 3, 2022 at 7:06
What are the advantages of (semi)-empirical force fields over Machine Learning Potentials?
Awarded Mar 2, 2022 at 13:34
About the order of indices in basis set expansion
Awarded Feb 17, 2022 at 16:46
How to generate CNT bond-type information for LAMMPS intial file?
Awarded Feb 14, 2022 at 17:34
What are the output files generated by an NEB calculation?
Awarded Feb 12, 2022 at 0:05
How to generate a 3D electron density surface from fchk file using GaussView 6 without Gaussian
Awarded Feb 7, 2022 at 18:50
Convert a POSCAR-format-like file to a XSF file?
Awarded Feb 5, 2022 at 11:51
Very high negative pressure in MD simulation of liquid quenching
Awarded Jan 31, 2022 at 23:45
Similar (and still ongoing) services like TeleSpek IR simulator on the web?
Awarded Jan 28, 2022 at 9:16
Do we know for sure that all atomic and molecular wavefunctions decay exponentially as r goes to infinity?
Awarded Jan 25, 2022 at 14:25
How to get atomic orbital coefficients in PySCF
Awarded Jan 21, 2022 at 5:26
What parameters should be checked on both unit cell and super cell to make sure the calculations are going fine?
Awarded Jan 10, 2022 at 5:49
How to find the Cauchy stress tensor in solids using ab-initio methods?
Awarded Jan 1, 2022 at 16:33
Can we "invert" Density Functional Theory through sufficiently accurate experiment?
Awarded Dec 27, 2021 at 4:03
Mobility and chemical potential
Awarded Dec 26, 2021 at 0:42
Why am I getting DOS like this in Quantum ESPRESSO?
Awarded Dec 21, 2021 at 3:33
Phase transition in Molecular Dynamics simulations
Awarded Dec 20, 2021 at 18:33
Which software is suitable for visualizing the electron wavefunctions in a crystal?
Awarded Dec 15, 2021 at 19:31
Unrecognized or duplicated keyword error using ORCA
Awarded Dec 14, 2021 at 23:27
How to read data from an input and form two-electrons integral?
Awarded Dec 6, 2021 at 16:07
Where to find DNA structural atomic coordinates?
Awarded Dec 5, 2021 at 15:35
What does this temperature & total free energy profile mean (obtained from VASP NVT molecular dynamics simulations)?
Awarded Dec 2, 2021 at 2:00
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