A fast path to using quantum chemistry

We chose to write this book in such a way as to demystify the fundamentals of quantum concepts for a curious audience. This book introduces the basics of quantum chemical concepts by describing the five postulates of quantum mechanics, including how these concepts relate to quantum information theory, including basic programming examples of atomic and molecular systems with Python, SimPy [Simpy], QuTiP [QuTiP], and open-source quantum chemistry packages PySCF [PySCF], ASE [ASE_0], PyQMC [PyQMC], Psi4 [Psi4_0], and Qiskit [Qiskit] code. An introductory level of understanding Python is sufficient to read the code, and a browser is all that is required to access the Google Colaboratory and run the companion Jupyter notebooks we provide in the cloud. Each chapter includes an artistic rendering of quantum concepts related to historical quotes.

Through the 1990s, 2000s, and 2010s, there has been amazing progress in the development of computational chemistry packages and, most recently, Qiskit Nature [Qiskit_Nature] [Qiskit_Nat_0]. We outline and introduce basic quantum chemical concepts that are discussed in a modern fashion and relate these concepts to quantum information theory and computation. We use Python, PySCF, and Qiskit Nature for illustrative purposes.