Community Digest

Top new questions this week:

What are the different types of charge analysis?

I am evaluating the atomic charge of an IP system and comparing with a DFT system by using three different charge analysis methods (Mulliken, Bader, Qeq). I wonder what are the differences between the ...

one-topic-per-answer conceptual-dft population-analysis atoms-in-molecules partial-charge  
asked by Dong gi Kang 20 votes
answered by MSwart 14 votes

Create a new DFT functional from experimental data

This is my first time here and I think you can help me. I would like to try (just for fun) to create a new DFT functional starting from experimental data. Do you have any manual, procedure or ...

density-functional-theory reference-request  
asked by NickZ 18 votes
answered by Camps 13 votes

Why can't I reproduce the behavior of an H-saturated graphene flake?

I'm trying to simulate a graphene flake with its edge C atoms saturated by H atoms, in a temperature ramp from 300 K to 1600 K, using LAMMPS and the AIREBO potential proposed by Stuart et al. in 2000. ...

molecular-dynamics lammps graphene 2d-lattice  
asked by Gabriel Olguín 16 votes
answered by Magic_Number 6 votes

Semi-infinite surfaces for adsorption: a valid approach?

I'm currently trying to surface reaction of small molecules on metal oxides in VASP. Several papers I've read have approached surface energy calculations in a variety of ways. I first began looking at ...

density-functional-theory vasp adsorption  
asked by Charlie A 14 votes
answered by Andrew Rosen 7 votes

How to map the electrostatic potential from GAUSSIAN, on a solvent accessible surface?

Gaussian cubegen and surface generators in Gaussview seem to only allow to map the ESP on SCF densities. I used G16 for the ESP generation. I would like to plot it on the solvent accessible surface. ...

software gaussian visualization-software electrostatic implicit-solvent  
asked by DSVA 14 votes
answered by Camps 8 votes

Ab initio molecular dynamics to check material stability at finite temperature

I completed an ab initio molecular dynamic (AIMD) simulation in VASP for a hypothetical material. The simulation was done for 5ps with 1fs steps and the temperature was set to 300K using Nosé–Hoover ...

density-functional-theory molecular-dynamics vasp  
asked by Achintha Ihalage 13 votes
answered by ProfM 9 votes

How to convert from primitive to conventional after structure relaxation?

I did this in VASP but I guess this would be the case for any program. I have a structure that has a cubic conventional cell (a = 9.86 A). I found the primitive cell (a=b=c=6.97, alpha=90, beta=60, ...

density-functional-theory vasp  
asked by user979 13 votes
answered by CKl 6 votes

Can you answer these questions?

A CCSD(T) geometry optimization in Gaussian09 is deviating too far from the minimum. How do I deal with it?

I am doing a CCSD(T) geometry optimization on a series of molecules. One of the geometry optimizations took about 2 weeks even though an analogous molecule with the same number of basis functions took ...

computational-chemistry quantum-chemistry gaussian quantum-mechanics coupled-cluster  
asked by QuantumX 10 votes

How do I generate an aluminum force-field for a LAMMPS input file?

I have been assigned a project on the generation of a force-field of Al (aluminum) for a LAMMPS potential. I have no idea how to proceed and what to do next. Can anyone please let me know how should I ...

molecular-modeling molecular-dynamics pseudopotentials lammps forcefields  
asked by Shreyan Ghosh 5 votes

What is the speed/time required for DFT simulations?

I am currently designing a toy model to calculate an interatomic potential (for an infinite repeating lattice) this toy model needs to scale and perform better than DFT simulations. But sadly I have ...

density-functional-theory software high-performance-computing algorithms  
asked by Highlow9 11 votes
You're receiving this message because you subscribed to the Matter Modeling community digest.
Unsubscribe from this community digest       Edit email settings       Leave feedback       Privacy
Stack Overflow

Stack Overflow, 110 William Street, 28th floor, New York, NY 10038