17

There are several such studies, particularly focusing on the machine-learning of critical temperatures. "Machine learning modeling of superconducting critical temperature" "An acceleration search method of higher T c superconductors by a machine learning algorithm" "Can machine learning identify the next high-temperature superconductor? Examining ...


12

Check the USPEX method which is mainly a crystal structure prediction code. It uses the evolutionary algorithm to find the global minimum on the potential energy surface of a material, thereby predicting its crystal structure in the equilibrium state. It works with even a bare-minimum input like the composition of the material. This dissertation (Esfahani, M....


11

It is possible to calculate the superconducting critical temperature $T_{\mathrm{c}}$ of phonon-mediated superconductors using first principles modelling methods. However, the calculations are not trivial. Theory. The basic quantity that goes into the calculation is the electron-phonon matrix element: $$ g(\mathbf{k},n;\mathbf{k}',n';\mathbf{q},\nu)=\left\...


10

It's a very good question, and we may get several answers here from people with various different perspectives, but here is mine: In every case so far where we are certain that computations have been done thoroughly enough, known quantum field theories have been able to reproduce experiments when gravity is not strong enough to play a role. For example, QED (...


9

Yes, nematic order is an alignment of rotational degrees of freedom without spatial structure. One good example of a nematic phase occurs in a liquid crystal composed of elongated molecules. The molecules can align their long axes (breaking the rotational symmetry) without forming any lattice or long-range correlations in their spatial positions. If you were ...


9

In the specific case of charge density wave and superconductivity, both are phenomena that can be calculated using density functional theory: Charge density wave. It usually manifests as an imaginary phonon in the reference structure that drives the charge density wave formation. Superconductivity. Phonon-mediated superconductivity can be calculated almost ...


9

Realizing this Hamiltonian in a natural material I cannot imagine a material in which all nearest-neighbor spin-spin interactions can be adjusted arbitrarily at the same time. Spin-spin couplings that are stronger when the spins are closer together, and weaker when the spins are farther apart, can be adjusted by moving the spins relative to each other; so ...


8

Yes, indeed it's done by using plane-wave ultrasoft pseudo-potential technique and GGA exchange-correlation. See here: https://www.tandfonline.com/doi/pdf/10.1080/23311940.2016.1231361?needAccess=true . Particularly in this paper authors were able to calculate mechanical properties of Barium cuprate ($\text{BaCuO}_{2}$) superconductor and they find indeed it'...


3

As mentioned in ProfM's answer, there is an extension to DFT known as SCDFT, that aims to account for the symmetry breaking that occurs in a superconductor. Lecture notes on SCDFT from Antonio Sanna can be found here. However, like ProfM, I don't know enough about this approach to provide any real details. Instead, the reason I write this answer is to ...


1

I am not an expert in superconductivity but I believe that the crucial interaction that dictate the conventional superconductivity is the phonon-electron interaction which in the language of quantum chemistry can be regarded as a non-adiabatic nuclear dynamics which is beyond Bohr-Oppenheimer approximation. And I do not think conventional electronic ...


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