Real-time feedback from iterative electronic structure calculations.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Real-time feedback in electronic structure calculations is challenging due to unpredictable algorithm execution times.
• Providing data at fixed, short intervals is crucial for real-time rendering and interactive simulations.
• Existing methods struggle to bridge the gap between computational demands and real-time feedback requirements.

Purpose of the Study:

• To introduce a novel mediator concept for handling infrequent and unpredictable data in real-time feedback systems.
• To develop an efficient surrogate potential for real-time atomic force calculations in quantum chemistry.
• To enable real-time reactivity exploration using iterative electronic structure methods.

Main Methods:

• Introduction of a mediator component to manage unpredictable computational data.
• Development of a surrogate potential that mimics first-principles potentials for efficient evaluation.
• Implementation of self-consistent semiempirical methods as the data source for updating the surrogate potential.

Main Results:

• The surrogate potential mediator successfully provides reliable atomic forces for real-time feedback.
• The mediator ensures a consistent and dependable response regardless of molecular structure.
• Demonstrated application of the method for real-time reactivity exploration in molecular systems.

Conclusions:

• The mediator concept effectively addresses the challenge of real-time feedback in iterative electronic structure calculations.
• Surrogate potentials offer an efficient and reliable solution for delivering atomic forces in real-time.
• This approach facilitates interactive exploration of chemical reactivity and molecular dynamics.