Python For Quantum Chemistry
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Python for Quantum Chemistry
Quantum chemistry requires ever higher computational performance, with more and more sophisticated and dedicated Python scripts being required to solve challenging problems. Although resources for basic use of Python are widely (and often freely) available online and in literature, truly cohesive materials for advanced Python programming skills are lacking. Qiming Sun, a developer of the popular Python package PySCF, provides a comprehensive, end-to-end practical resource for researchers and engineers who have basic Python programming experiences chiefly in computational chemistry but want to take their use of the software forwards to the next level, the book provides an insightful exploration of Numpy, Pandas, and other data analysis tools. Readers will learn how to manage their Python computational projects in a professional way, with various tools and protocols for computational chemistry research and general scientific computing tasks exhibited and analysed from a technical perspective. Multiple programming paradigms including object-oriented, functional, meta-programming, dynamic, concurrent, and vector-oriented are illustrated in various technology scenarios allowing readers to properly use them to enhance their program projects. Readers will also learn how to use the presented optimization technologies to speed up their Python applications, even to the level as fast as a native C++ implementation. The applications of these technologies are then demonstrated using quantum chemistry Python applications. Python for Quantum Chemistry: A Full Stack Programming Guide is written primarily for graduate students, researchers and software engineers working primarily in the fields of theoretical chemistry, computational chemistry, condensed matter physics, material modelling, molecular simulations, and quantum computing.
Learn Quantum Computing with Python and Q#
Author: Sarah C. Kaiser
language: en
Publisher: Simon and Schuster
Release Date: 2021-07-27
Learn Quantum Computing with Python and Q# introduces quantum computing from a practical perspective. Summary Learn Quantum Computing with Python and Q# demystifies quantum computing. Using Python and the new quantum programming language Q#, you’ll build your own quantum simulator and apply quantum programming techniques to real-world examples including cryptography and chemical analysis. Purchase of the print book includes a free eBook in PDF, Kindle, and ePub formats from Manning Publications. About the technology Quantum computers present a radical leap in speed and computing power. Improved scientific simulations and new frontiers in cryptography that are impossible with classical computing may soon be in reach. Microsoft’s Quantum Development Kit and the Q# language give you the tools to experiment with quantum computing without knowing advanced math or theoretical physics. About the book Learn Quantum Computing with Python and Q# introduces quantum computing from a practical perspective. Use Python to build your own quantum simulator and take advantage of Microsoft’s open source tools to fine-tune quantum algorithms. The authors explain complex math and theory through stories, visuals, and games. You’ll learn to apply quantum to real-world applications, such as sending secret messages and solving chemistry problems. What's inside The underlying mechanics of quantum computers Simulating qubits in Python Exploring quantum algorithms with Q# Applying quantum computing to chemistry, arithmetic, and data About the reader For software developers. No prior experience with quantum computing required. About the author Dr. Sarah Kaiser works at the Unitary Fund, a non-profit organization supporting the quantum open-source ecosystem, and is an expert in building quantum tech in the lab. Dr. Christopher Granade works in the Quantum Systems group at Microsoft, and is an expert in characterizing quantum devices. Table of Contents PART 1 GETTING STARTED WITH QUANTUM 1 Introducing quantum computing 2 Qubits: The building blocks 3 Sharing secrets with quantum key distribution 4 Nonlocal games: Working with multiple qubits 5 Nonlocal games: Implementing a multi-qubit simulator 6 Teleportation and entanglement: Moving quantum data around PART 2 PROGRAMMING QUANTUM ALGORITHMS IN Q# 7 Changing the odds: An introduction to Q# 8 What is a quantum algorithm? 9 Quantum sensing: It’s not just a phase PART 3 APPLIED QUANTUM COMPUTING 10 Solving chemistry problems with quantum computers 11 Searching with quantum computers 12 Arithmetic with quantum computers
Computational Quantum Mechanics
Quantum mechanics undergraduate courses mostly focus on systems with known analytical solutions; the finite well, simple Harmonic, and spherical potentials. However, most problems in quantum mechanics cannot be solved analytically. This textbook introduces the numerical techniques required to tackle problems in quantum mechanics, providing numerous examples en route. No programming knowledge is required – an introduction to both Fortran and Python is included, with code examples throughout. With a hands-on approach, numerical techniques covered in this book include differentiation and integration, ordinary and differential equations, linear algebra, and the Fourier transform. By completion of this book, the reader will be armed to solve the Schrödinger equation for arbitrarily complex potentials, and for single and multi-electron systems.