Quantum chemistry simulations using optimization methods
AssigneeThe Board of Trustees of the University of Illinois
InventorsKumara Sastry, Duane D. Johnson, Alexis L. Thompson, Todd J. Martinez, David E. Goldberg
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Abstract
Embodiments of the present invention provide, among other things, methods, apparatus, and systems for tuning a semiempirical process for predicting energy for different molecular configurations. In an example method, an energy value and an energy gradient are determined for each of a plurality of molecular configurations using an accurate method. A functional form of the semiempirical process is optimized using the determined energy values and energy gradients via multiobjective optimization. The functional form relates one or more parameters to energy values and energy gradients.
Claims21
A method for tuning a semiempirical process for predicting energy for different molecular configurations, the method comprising:
- determining an energy value and an energy gradient for each of a plurality of molecular configurations using an accurate method and providing the energy value and the energy gradient in a computer;
- using the computer to optimize a functional form of the semiempirical process using said determined energy values and energy gradients via multiobjective optimization, wherein the functional form relates one or more parameters to energy values and energy gradients;
- and storing the optimized functional form in the computer.
A method for tuning a semiempirical process for predicting energy for different molecular configurations, the method comprising:
- for a first molecule, determining an energy value and an energy gradient for each of a plurality of molecular configurations using an accurate method and providing the energy value and the energy gradient in a computer;
- using the computer to optimize a functional form of the semiempirical process for the first molecule using said determined energy values and energy gradients via a multiobjective optimization, wherein the functional form relates one or more parameters to energy values, and storing the optimal functional form in the computer;
- and
- using the computer to tune a semiempirical process for predicting energy for different molecular configurations for a second molecule based on said optimized functional form for the first molecule.
An optimized semiempirical process for predicting energy for different molecular configurations, the process being optimized by a method comprising:
- providing a semiempirical process in a computer;
- the computer determining an energy value and an energy gradient for each of a plurality of molecular configurations using an accurate method;
- the computer optimizing a functional form of the semiempirical process using said determined energy values and energy gradients via multiobjective optimization, wherein the functional form relates one or more parameters to energy values and energy gradients, and storing the optimized functional form in the computer.
Dependencies are inferred from the claim text.