摘要 |
<p>The present invention provides an electronic state computing method, an electronic state computing device and a computer program capable of calculating an electronic state of a material by performing a first-principle calculation, and a recording medium in which the computer program is recorded. Initial values are set by receiving the input of information required for calculation, such as crystal structure and atomic numbers (at S11), and an external scalar potential is computed using the set initial values (at S13). Next, an extended Kohn-Sham equation is solved numerically to determine a localized orbital (at S14), and an operator V red Xi for defining a model is set (at S15). Self-consistent calculation is performed to optimize the energy functional G LDA+Xi determining this model, and a judgment is made as to whether the model converges using the functional derivative of G LDA+Xi w + ”E rxc (at S19). The electron density n¨ and the quantum state |¨> are obtained as real solutions (exact solutions) when the model converges.</p> |