Quantum Simulation: Solving Schrödinger Equation on a Quantum Computer

Author

Hefeng Wang, Purdue UniversityFollow
Sabre Kais, Birck Nanotechnology Center and Department of Chemistry, Purdue UniversityFollow
Alan Aspuru-Guzik, Harvard University

Abstract

Using the MCSCF wave function as the initial guess can improve the success probability dramatically, even just a few CSFs.

The method can be generalized to general MRCI scheme and the entire potential energy surface can be explored for ground state and excited states.

Instead of starting from a single element as in the HF wave function, MCSCF method starts from a small matrix. This makes the evolution safer and faster.

The idea can be generalized to Finite element method and any numerical method.

Comments

Corresponding material for Wang & Kais (2008) poster.

Date of this Version

April 2008

Recommended Citation

Wang, Hefeng; Kais, Sabre; and Aspuru-Guzik, Alan, "Quantum Simulation: Solving Schrödinger Equation on a Quantum Computer" (2008). Birck Poster Sessions. Paper 18.
https://docs.lib.purdue.edu/nanoposter/18