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Results tagged with quantum-chemistry
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user 87211
Quantum chemistry is a subfield of quantum mechanics. Like its parent field, quantum chemistry focuses on understanding physical phenomena occuring at the atomic scale. Quantum chemistry however is more focused on providing useful descriptions of electronic structure to aid in understanding chemical problems (e.g. reactions, spectra, dynamics, ...).
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Potential energy of electron density at the nucleus
Consider the hydrogen atom for simplicity.
The electronic density at the nucleus is not null.
The attractive potential between a small volume of electronic density $\mathrm dV$ (at position $\vec r$ …
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2
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Developing Computational Chemistry Software
I want to learn to develop novel methods in computational chemistry (e.g. Grimme's empirical dispersion, DFTB, new DFT functionals, etc.) What is the ideal way to learn this by oneself?
I have read b …
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Applying the constant number of electrons in DFT density optimisation
(Previous related question: Finding mathematically the ground state density in DFT)
I am studying the density optimisation procedure (in particular for Orbital-Free DFT) this thesis.
The derivative …
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Software to perform molecular dynamic simulation
In this case, the problem is not the software really, it's the topology of your molecules. This is a hairy problems, but there are some tools that you can use.
To generate topologies, look into acpype …
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Finding mathematically the ground state density in DFT
To find the ground state density in DFT, you set the following Lagrangian:
$$L = E[\rho(\vec r)] - \mu\left(\int \rho(\vec r) \mathrm{d}\vec r - N\right)$$
While minimising with respect to the densi …
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Accepted
I'd like to model some compounds with DFTB, but some elements don't have parameter files in ...
I recommend you try out xtb by the Grimme group. It is a state-of-the-art Tight Binding program parameterized for elements up to Radon (already built-in). There is a small caveat: the only precompiled …
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Accepted
Is it rigorous enough to change a DFT functional after geometry optimization to calculate ex...
What is sometimes done is use the geometry and thermochemical corrections (i.e. the results of the frequency calculation) of method X, but use the electronic energy (SCF energy) of another method Y. T …
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