Quantum Information for Quantum Chemistry

NSF Centers for Chemical Innovation

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Our Mission

The mission of the QIQC center is to understand chemistry from the viewpoint of quantum information, to develop techniques and quantum computers to solve important problems in chemistry, and to inspire a new generation of scientists with the power of technology built on quantum effects.

Introduction to Quantum Algorithms for Physics and Chemistry

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Introduction to Quantum Algorithms for Physics and Chemistry

Author: Man-Hong Yung, James D. Whit eld, Sergio Boixo, David Tempel, and Alan Aspuru-Guzik

Abstract: An enormous number of model chemistries are used in computational chemistry to solve or approximately solve the Schrodinger equation; each with their own drawbacks. One key limitation is that the hardware used in computational chemistry is based on classical physics, and is often not well suited for simulating models in quantum physics. In this review, we focus on applications of quantum computation to chemical physics problems. We describe the algorithms that have been proposed for the electronic-structure problem, the simulation of chemical dynamics, thermal state preparation, density functional theory and adiabatic quantum simulation. pdf

In Press: Advances in Chemical Physics (2012).

Preprint: arXiv:1203.1331.