US 5,634,017 A · Computer system and method for processing atomic data to calculate and exhibit the properties and structure of matter based on relativistic models

Abstract

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.

Claims8

Dependent claims

A computer apparatus for exhibiting the properties and structure of matter comprising:

a visual display unit;
a data entry device;
and
a data processing system connected to said visual display unit and said data entry device, said data processing system having atomic structure program means for constructing relativistic mathematical atomic models, and a text/graphic interactive user interface having program selection means for displaying atomic properties and related calculation parameters on said visual display unit and for permitting a user to interact, via said data entry device, with said calculation parameters and to select said atomic properties to perform operations on said atomic structure program means to generate sets of values for said selected atomic properties, said sets of values each based on different degrees of relativistic effects, and said user interface means further including a graphic display means for displaying graphical representations of said sets of values for said selected atomic properties on said visual display unit.

1 more element

A computer method for exhibiting the properties and structure of matter on a visual display unit using a data entry device connected to a data processing system having an atomic structure program means for constructing relativistic mathematical atomic models, and a text/graphic interactive user interface for permitting a user to interact with and perform operations on said atomic structure program means via said data entry device and said visual display unit, said method comprising the steps of:

storing an atomic data base containing atomic information for use by said atomic structure program means for constructing said relativistic mathematical atomic models;
displaying on said visual display unit atomic properties and related calculation parameters in response to selections made by said user via said data entry device;
activating said atomic structure program means to construct said relativistic mathematical atomic models to generate sets of values of selected ones of said atomic properties for different degrees of relativistic effects;
and
activating said text/graphic interactive user interface for displaying on said visual display unit graphical plots of said sets of values.

2 more elements

Dependencies are inferred from the claim text.

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

Life of this patent

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

Life of this patent

Abstract

Claims8