QC WARE CORP. (20240346349). Lagrangian Method for Efficient Computation of First-Order Derivative Properties of Observables of Quantum States Representing Fermions in Quantum Computers simplified abstract
Lagrangian Method for Efficient Computation of First-Order Derivative Properties of Observables of Quantum States Representing Fermions in Quantum Computers
Organization Name
Inventor(s)
Robert Michael Parrish of Woodside CA (US)
Christian Gogolin of Köln (DE)
Lagrangian Method for Efficient Computation of First-Order Derivative Properties of Observables of Quantum States Representing Fermions in Quantum Computers - A simplified explanation of the abstract
This abstract first appeared for US patent application 20240346349 titled 'Lagrangian Method for Efficient Computation of First-Order Derivative Properties of Observables of Quantum States Representing Fermions in Quantum Computers
The present disclosure introduces methods for computing first-order derivative properties of observables of fermionic systems using a quantum computer. This includes derivatives of electronic ground and excited states of molecules and materials with respect to the positions of the nuclei.
- First-order derivative properties with respect to an arbitrary number of parameters of the fermionic system can be computed with a quantum computational effort that is independent of the number of parameters.
- Derivatives of additional observables such as wave function overlaps, multipole moments, and electronic density characteristics with respect to derivative perturbations like nuclear charges and electromagnetic fields can be evaluated within the same framework.
- Additional applications include computation of non-adiabatic dynamics, (hyper)polarizabilities, electrical conductivities, and various spectroscopies of the molecular or material system.
- Potential Applications
The technology can be applied in quantum chemistry, materials science, and computational physics for accurate calculations of molecular and material properties.
- Problems Solved
This technology addresses the challenge of efficiently computing first-order derivative properties of observables in fermionic systems with multiple parameters.
- Benefits
The method offers a more efficient and accurate way to compute derivative properties of observables in fermionic systems compared to classical computational methods.
- Commercial Applications
The technology can be utilized by pharmaceutical companies, materials manufacturers, and research institutions for drug discovery, materials design, and theoretical investigations.
- Prior Art
Researchers can explore prior studies on quantum computing in chemistry and materials science to understand the evolution of this technology.
- Frequently Updated Research
Stay updated on the latest advancements in quantum computing algorithms for fermionic systems to enhance the efficiency and accuracy of derivative property calculations.
- Questions about Quantum Computing in Chemistry
1. How does quantum computing revolutionize the computation of molecular properties? 2. What are the potential limitations of using quantum computers for calculating derivative properties in fermionic systems?
Original Abstract Submitted
the present disclosure provides methods for computing first-order derivative properties of observables of fermionic systems, such as the derivatives of electronic ground and exited states of molecules and materials with respect to the positions of the nuclei, with the help of a quantum computer. the method has the advantageous property that first-order derivative properties with respect to an arbitrary number of parameters of the fermionic system can be computed with a quantum computational effort that is independent of the number of such parameters. first-order derivatives of additional observables, such as wave function overlaps, multipole moments, and electronic density characteristics with respect to additional derivative perturbations, such as nuclear charges and electromagnetic fields, can be evaluated within the same framework, with additional applications such as computation of non-adiabatic dynamics, (hyper)polarizabilities, electrical conductivities, and various spectroscopies of the molecular or material system in question.
