| 摘要 |
<p>PROBLEM TO BE SOLVED: To overcome difficulty in obtaining necessary precision when numerically integrating a multiple variable function in which a value significantly changes by a location within a space, like a Coulomb force in a molecular orbital method.SOLUTION: When association is made from sampling points p distributed in a space A to sampling points q in a space B at which an integration-target function is defined, through setting a lattice point of a face-centered cubic (FCC) as a sampling point p, the space element of the sampling point can be precisely given. As a result, an integrated value has a precision equivalent to a case where the integration-target function is integrated after interpolated in a quadric surface, and it becomes possible to precisely perform a numerical integration even in a vicinity of a point qat which a value f(q) of the integration-target function in the space B significantly changes. As a result, force acting on each atom can precisely be calculated even in a molecule including an atom whose atomic number is comparatively large such as a SnTe molecule as shown in Fig. 4.</p> |
