{"product_id":"b0gy2jg54j","title":"Inside Quantum Chemistry Calculations: Theory and Algorithms of Molecular Orbital Methods","description":"\u003cp\u003eA textbook that teaches quantum chemistry calculations --- methods for computing molecular energies and orbitals from the principles of quantum mechanics --- from both the theoretical and algorithmic sides.\u003c\/p\u003e\n\n\u003cp\u003ePhysics textbooks tend to present quantum chemistry as abstract mathematics; chemistry textbooks present it as a qualitative story. This book aims to bridge the two by making the subject concrete all the way down to what can be executed on a computer.\u003c\/p\u003e\n\n\u003cp\u003eWhat makes this book different\u003c\/p\u003e\n\n\u003cp\u003eFirst run it, then understand why: the computational procedure of the Hartree-Fock method is presented first, and the underlying principles of quantum mechanics are recovered afterwards. Experiencing a working calculation before seeing the derivation makes the theory much easier to internalize.\u003c\/p\u003e\n\n\u003cp\u003eHands-on in your browser: most of the exercises can be reproduced directly in GANSU Lite, the author's browser-based quantum-chemistry tool. No installation, no login --- read an equation, then verify it with a calculation in seconds.\u003c\/p\u003e\n\n\u003cp\u003eFrom Hartree-Fock to excited states in a single volume: Hartree-Fock (Parts I-III), chemical bonding and geometry optimization (Part IV), electron correlation methods --- MP2, CCSD, Full CI (Part V), and excited-state methods --- CIS, ADC(2), EOM-CCSD (Part VI). All of the main methods of modern quantum chemistry are covered systematically.\u003c\/p\u003e\n\n\u003cp\u003eFirst-year university mathematics is enough: linear algebra (matrices and eigenvalue problems) and calculus are the only prerequisites. No prior coursework in quantum mechanics is assumed.\u003c\/p\u003e\n\n\u003cp\u003eWho this book is for\u003c\/p\u003e\n\n\u003cp\u003eUndergraduate and graduate students meeting quantum chemistry for the first time --- from chemistry, computer science, or physics.\u003c\/p\u003e\n\n\u003cp\u003eSoftware developers who want to understand how quantum chemistry software works under the hood.\u003c\/p\u003e\n\n\u003cp\u003eResearchers who want to revisit the foundations of quantum chemistry in a systematic way.\u003c\/p\u003e\n\n\u003cp\u003eAbout the author\u003c\/p\u003e\n\n\u003cp\u003eProfessor at Hiroshima University, specializing in parallel computing and GPU acceleration, and developer of the quantum-chemistry software GANSU. Coming from a computer-science background, he learned quantum chemistry from scratch in the course of building this software, and wrote the present book in the hope of providing a teaching text that first-time readers can actually follow.\u003c\/p\u003e","brand":"ANT","offers":[{"title":"Ebook","offer_id":54230280798571,"sku":"YSL25525","price":5.99,"currency_code":"USD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0978\/1674\/0203\/files\/51nTOzDm_OL._SY1500.jpg?v=1792831791","url":"https:\/\/www.booktavero.com\/products\/b0gy2jg54j","provider":"BookTavero","version":"1.0","type":"link"}