| 摘要 |
PROBLEM TO BE SOLVED: To accurately estimate a quantum state of atoms and molecules in or in the vicinity of a substance.SOLUTION: A control/operation part 10 divides a space in or in the vicinity of a substance into plurality of three-dimensional areas (cells) by a computer program 11, assigns a normal distribution function to each of the cells, and sets it as a basis function. Furthermore, the control/operation part 10 performs discrete Fourier transform of potential energy of atoms or molecules mapped in a space, and thereafter moves data of the latter half in a Fourier transform data string arranged in each basic reciprocal lattice direction to the front of data of the front half of th data string to obtain discrete Fourier transform shift data. A Hamiltonian matrix and an overlapping integration matrix for solving a Schroedinger equation by a numerical variation method are calculated only by substituting the basic function and the discrete Fourier transform shift data for an analytical formula. A secular equation is solved by the Hamiltonian matrix and the overlapping integration matrix, an intrinsic energy is obtained, and a wave function is calculated. Thereby, various useful physical quantities are calculated. |
