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
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