US Patent Application 18347882. QUANTUM COMPUTING THERMODYNAMIC OBSERVABLES OF A CHEMICAL SYSTEM simplified abstract
Contents
QUANTUM COMPUTING THERMODYNAMIC OBSERVABLES OF A CHEMICAL SYSTEM
Organization Name
INTERNATIONAL BUSINESS MACHINES CORPORATION
Inventor(s)
Spencer Troy Stober of Bethlehem PA (US)
Stuart Maxwell Harwood of Jersey City NJ (US)
Don Greenberg of New York City NY (US)
Tanvi Pradeep Gujarati of San Jose CA (US)
Sarah Mostame of Scarsdale NY (US)
Sumathy Raman of Annandale NJ (US)
Dimitar Vasilev Trenev of Sleepy Hollow NY (US)
QUANTUM COMPUTING THERMODYNAMIC OBSERVABLES OF A CHEMICAL SYSTEM - A simplified explanation of the abstract
This abstract first appeared for US patent application 18347882 titled 'QUANTUM COMPUTING THERMODYNAMIC OBSERVABLES OF A CHEMICAL SYSTEM
Simplified Explanation
- The patent application describes techniques for determining thermodynamic observables of a chemical system. - The system includes a memory and a processor that can execute computer executable components stored in the memory. - One component is a potential energy component that fits a potential energy function to a computed potential energy surface of a molecule. - Another component is a vibrational mode component that computes an intramolecular vibrational mode of the molecule based on the potential energy surface. - A partition component is also included, which computes a partition function based on the intramolecular vibrational mode.
Original Abstract Submitted
Techniques regarding determining thermodynamic observables of a chemical system are provided. For example, one or more embodiments described herein can include a system, which can comprise a memory that can store computer executable components. The system can also include a processor, operably coupled to the memory, and that can execute the computer executable components stored in the memory. The computer executable components can include a potential energy component that can fit a potential energy function to a computed potential energy surface of a molecule. The computer executable components can also include a vibrational mode component that can compute an intramolecular vibrational mode of the molecule based on the potential energy surface fitted with the potential energy function. Also, the computer executable components can include a partition component that can compute a partition function based on the intramolecular vibrational mode.
