Computer system and method for processing atomic data to calculate and exhibit the properties and structure of matter based on relativistic models

摘要

A computer technique for providing a user-friendly environment which simplifies the construction of relativistic models of atoms and ionc. A computer includes a data processing system, a visual display unit and a data entry device. An operating system, a text/graphic interactive user interface and a number of atomic structure programs reside in the data processing system. The atomic structure programs perform atomic computations to calculate and construct mathematical atomic models based on specific atomic data which is input by an operator and retrieved from a stored atomic data base. The text/graphic interactive user interface includes the following programs: SMARTPET (SMART PEriodic Table tool), ATOMGRAF (ATOMic GRAph(F)ics), RASPIE (Relativistic Atomic Structure Program Interactive Environment), and ATOMBAS (ATOMic data BASe). SMARTPET presents atomic data in familiar formats so that a user can select and identify the atom or ion to investigated. RASPIE provides a windows-based interactive environment for communication between the user and the atomic structure programs. RASPIE furniches the input-output (I/O) requirements of atomic structure programs. ATOMGRAF generates graphical quantitative plots of the output results of atomic structure programs. ATOMBAS is a data base storing information for the construction of atomic models for basis set programs.