Find answers to your questions about Matter Modeling or help others by answering their Matter Modeling questions.
I recently started using PACKMOL to pack a few proteins together. I wrote this PACKMOL code:tolerance 3.0filetype pdboutput E_S.pdbstructure E.pdb number 1 inside box...
Asked on 12/20/2021
1 answerThe famous Hohenberg-Kohn theorems say that there is a one-to-one mapping between the many-body Hamiltonian, $mathcal{H}$, of a solid and its ground-state electron density $rho(mathbf{r})$. As far as...
Asked on 12/18/2021 by KFC
1 answerIn classical density functional theory, one traditionally calculates the chemical potential by taking the variational derivative,begin{equation}mu_{i} = frac{delta F}{delta rho_{i}}tag{1}end{equation}of the Helmholtz free energy...
Asked on 12/16/2021
1 answerI'm trying to converge a dilute fcc alloy consisting of Cu and U, with the Uranium concentration at 0.01% and the lattice parameter of Cu, using Hubert Ebert's Spin Polarized...
Asked on 12/16/2021 by LUPHYS
1 answerI was reading on the implementation of Hubbard 'U' in Density Functional Theory. The Hubbard 'U' can be thought of as a parameter that accounts for the on-site electron-electron interactions...
Asked on 12/16/2021
1 answerTaking into account the fact that the theory of quantum gravity does not exist and the QED calculations are not possible for most realistic chemical systems, what levels of accuracy...
Asked on 12/13/2021 by Roman Korol
1 answerI want to calculate the density of states of GaAs conduction band (preferably each valley like Gamma, L and X). Is there any software available where I can easily generate...
Asked on 12/13/2021
1 answerIn some science fields there are efforts to provide customized distributions, so you can get a productive environment with minimum set-up overhead. For example, in high energy particle physics, we...
Asked on 12/11/2021
9 answerAs someone that wants to learn about computational chemistry, mainly for its use in energy storage materials (and therefore DFT as the most practical method of it), I am...
Asked on 12/09/2021 by Georgios Karaiskakis
4 answerI came across the concept of using phonons to establish a material's dynamical stability, based on whether or not imaginary frequencies are present in its phonon band structure. What I...
Asked on 12/09/2021 by koroma
2 answerGet help from others!
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