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Energy matrices complex conjugate

The sum over L corresponds to a triple summation over all values of h, k, and / in the crystal. The second derivatives of potential energy with respect to the components of q are obtained from the converged Hessian matrix at the potential energy minimum. The roots of Eq. (8) yield the frequencies ft), k) for the 37V independent 1-dimensional oscillators, or normal modes of vibration. Associated with each frequency is a polarization vector, k) which is a linear combination of the original mass-weighted atomic displacements u. The polarization vectors are orthonormal, such that = ij (here, the superscript denotes the complex conjugate). These are found by diagonalizing the matrix D(k) ... [Pg.368]


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