Quantum Chemistry and Computing for the Curious: Illustrated with Python and Qiskit code

Введение в книгу : Key benefits Be at the forefront of a quest for increased accuracy in chemistry applications and computing Get familiar with some open source quantum chemistry packages to run your own experiments Develop awareness of computational chemistry problems by using postulates of quantum mechanics Description Explore quantum chemical concepts and the postulates of quantum mechanics in a modern fashion, with the intent to see how chemistry and computing intertwine. Along the way you’ll relate these concepts to quantum information theory and computation. We build a framework of computational tools that lead you through traditional computational methods and straight to the forefront of exciting opportunities. These opportunities will rely on achieving next-generation accuracy by going further than the standard approximations such as beyond Born-Oppenheimer calculations. Discover how leveraging quantum chemistry and computing is a key enabler for overcoming major challenges in the broader chemical industry. The skills that you will learn can be utilized to solve new-age business needs that specifically hinge on quantum chemistry