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In the Born-Oppenheimer approximation nuclei are assumed to behave as classical point-like particles. However, in reality the wave-particle duality also applies to them, and so the Schrödinger equation should also be solved for the nuclei $I$ in the potentials $V^I({\bf R})$ generated by the electrons. The harmonic approximation implies not using the full ...


5

The starting point of most calculations is the Born-Oppenheimer approximation, which separates the electronic and nuclear degrees of freedom. The electronic structure problem is then solved using a variety of methods (DFT, wave function methods, etc), and the nuclear problem is typically solved using the (quasi)harmonic approximation in solids. To observe a ...


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It is always better to write your own code to get elastic constants. For example , In case of cubic system, we need three types of distorsion to unit cell. Now elastic constant is simply slope of second order fit of energies at different value of distorsion (see different publications) normalized with Volume minima (volume corresponds to minimum energy) . ...


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The Born-Oppenheimer (BO) approximation works well at high temperatures (far from 0 K), but the quantum nature of the nuclei (i.e. the zero-point energy) is an important consideration at low temperatures. A great example of this is the difference between the Einstein and Debye models of a solid. In the Einstein model, the nuclei are treated as identical ...


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