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Matter Modeling

Excavator

 Excavator
Edit first post that was inactive for 6 months.
Awarded 35 times.
ASE write extxyz question [closed]
Awarded Jul 2 at 4:52
TBtrans/Transiesta, error: "connectivity is not perfect"
Awarded Mar 9 at 4:21
Predicting the band gap or some other properties of materials before running any calculations [closed]
Awarded Dec 28, 2023 at 1:25
How to stack a nanocrystal on top of a graphene slab in ASE?
Awarded Jul 15, 2023 at 4:36
What is a good programming language for matter modeling?
Awarded Jul 4, 2023 at 4:25
How to calculate the energy of conduction band and valence band with respect to vacuum in quantum espresso?
Awarded Jun 22, 2023 at 4:41
How to run multiple Gaussian jobs one after another in Linux
Awarded Jun 21, 2023 at 4:40
What are some good band-structure/DOS plotting tools/styles?
Awarded Apr 14, 2023 at 6:40
How to build the [111] slab model of NiSe2 with different terminations with ASE tool?
Awarded Mar 15, 2023 at 5:15
How to gain an understanding of Material Science topics? [closed]
Awarded Mar 4, 2023 at 5:56
(post deleted or otherwise unavailable)
Awarded Jan 3, 2023 at 4:18
What is the format of the electron-density data in a CHGCAR file?
Awarded Nov 14, 2022 at 4:26
What does capital sigma followed by an integer (Σn) mean in the context of grain boundaries?
Awarded Oct 8, 2022 at 4:08
What are the freely available crystal-structure visualization softwares?
Awarded Oct 4, 2022 at 5:18
How to obtain electron charge density per unit volume about a water molecule using SlowQuant?
Awarded Sep 28, 2022 at 4:02
How to calculate FCI matrix elements from an FCIDUMP file
Awarded Aug 10, 2022 at 4:10
Should I add vdW interaction to estimate chemical potential of metallic elements?
Awarded Jul 30, 2022 at 16:20
Moving from VASP to CASTEP for bulk crystal and surface calculations
Awarded Jul 13, 2022 at 4:55
What are the types of pseudopotentials?
Awarded Jul 5, 2022 at 4:22
What are the types of DFT?
Awarded May 19, 2022 at 4:04
How to evaluate spin exchange parameters of a magnetic material using DFT?
Awarded Oct 28, 2021 at 4:09
How should one choose the time step in a molecular dynamics integration?
Awarded Sep 4, 2021 at 4:33
How to overcome the exponential wall encountered in full configurational interaction methods?
Awarded Aug 14, 2021 at 4:32
Citizen science projects in Matter Modeling
Awarded Aug 2, 2021 at 4:10
Bond Order: When and how is it used today?
Awarded Jun 29, 2021 at 6:06
What are good random number generators for Monte Carlo calculations?
Awarded Jun 8, 2021 at 4:25
How to use the ev.x tool in Quantum ESPRESSO?
Awarded May 14, 2021 at 4:40
How is Julia used in matter modeling?
Awarded Apr 9, 2021 at 5:46
Is it possible to calculate/estimate the value of the J parameter to be used in the Heisenberg/Ising Hamiltonians?
Awarded Mar 24, 2021 at 4:04
mBJ-LDA band structure calculation using VASP
Awarded Feb 16, 2021 at 4:35
What are some materials discovered from first-principles calculations that ended up being incorporated in a commercial product?
Awarded Jan 4, 2021 at 4:32
Approximate equivalence table between Pople's basis sets and Jensen's DFT optimized polarization consistent basis sets (pcseg-n)
Awarded Dec 8, 2020 at 4:33
What is a good programming language for matter modeling?
Awarded Nov 25, 2020 at 5:33
Correct jobs sequence for transition-state (TS) search
Awarded Nov 19, 2020 at 4:40
What is a good programming language for matter modeling?
Awarded Nov 3, 2020 at 5:33