Solving Schrödinger's Equation Using Random Walks PDF Download
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Author: Alán Aspuru-Guzik
Publisher:
ISBN:
Category :
Languages : en
Pages : 418
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Book Description
Author: Alán Aspuru-Guzik
Publisher:
ISBN:
Category :
Languages : en
Pages : 418
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Book Description
Author: Paul L. A. Popelier
Publisher: World Scientific
ISBN: 1848167253
Category : Science
Languages : en
Pages : 375
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Book Description
The Schrodinger equation is the master equation of quantum chemistry. The founders of quantum mechanics realised how this equation underpins essentially the whole of chemistry. However, they recognised that its exact application was much too complicated to be solvable at the time. More than two generations of researchers were left to work out how to achieve this ambitious goal for molecular systems of ever-increasing size. This book focuses on non-mainstream methods to solve the molecular electronic Schrodinger equation. Each method is based on a set of core ideas and this volume aims to explain these ideas clearly so that they become more accessible. By bringing together these non-standard methods, the book intends to inspire graduate students, postdoctoral researchers and academics to think of novel approaches. Is there a method out there that we have not thought of yet? Can we design a new method that combines the best of all worlds?
Author: M. P. Allen
Publisher: Oxford University Press
ISBN: 9780198556459
Category : Computers
Languages : en
Pages : 412
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Book Description
Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400709196
Category : Science
Languages : en
Pages : 687
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Book Description
Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals. Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
Author: Pierre Deymier
Publisher: Springer
ISBN: 3319245295
Category : Science
Languages : en
Pages : 305
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Book Description
This book presents cutting-edge concepts, paradigms, and research highlights in the field of computational materials science and engineering, and provides a fresh, up-to-date perspective on solving present and future materials challenges. The chapters are written by not only pioneers in the fields of computational materials chemistry and materials science, but also experts in multi-scale modeling and simulation as applied to materials engineering. Pedagogical introductions to the different topics and continuity between the chapters are provided to ensure the appeal to a broad audience and to address the applicability of integrated computational materials science and engineering for solving real-world problems.
Author: S.M. Ermakov
Publisher: Springer Science & Business Media
ISBN: 9400922434
Category : Science
Languages : en
Pages : 301
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Book Description
'Et moi - ... si j'avait su comment en revenir. One service mathema tics has rendered the je n'y serais point aIle.' human race. It has put common sense back Jules Verne where it belongs. on the topmost shelf next to the dusty canister labelled 'discarded non- The series is divergent; therefore we may be sense'. able to do something with it Eric T. Bell O. Heaviside Mathematics is a tool for thought. A highly necessary tool in a world where both feedback and non linearities abound. Similarly, all kinds of parts of mathematics serve as tools for other parts and for other sciences. Applying a simple rewriting rule to the quote on the right above one finds such statements as: 'One service topology has rendered mathematical physics .. .'; 'One service logic has rendered com puter science .. .'; 'One service category theory has rendered mathematics .. .'. All arguably true. And all statements obtainable this way form part of the raison d'etre of this series.
Author: Norman Henry March
Publisher: World Scientific
ISBN: 9814271780
Category : Science
Languages : en
Pages : 913
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Book Description
This book provides a comprehensive review of seminal as well as recent results in the theory of condensed phases, including liquid metals, quantum liquids and Wigner crystals, along with selected applications, especially in the physical chemistry of molecules and clusters. A large part of this work is dedicated to the Thomas-Fermi semiclassical approximation for molecules and condensed phases, and its extension to inhomogeneous electron liquids and liquid metals. Correlation effects in quantum liquids and Wigner crystallization are other areas of focus of this work, with an emphasis towards the effect of low dimensionality and magnetic fields. The volume is a collection of reprints by N H March and collaborators over five decades. Sample Chapter(s). Chapter 1: Kinetic and Potential Energies of an Electron Gas (761 KB). Contents: Quantal Electron Crystals; Structure, Forces and Electronic Correlation Functions in Liquid Metals: Nuclear Structure Factor and Pair Potentials in Some sp Liquid Metals; Electronic Correlation Functions in Liquid Metals; One-Body Potential Theory of Molecules and Condensed Matter: ThomasOCoFermi Semiclassical Approximation; Transcending ThomasOCoFermi Theory; Applications of One-Body Potential Theory: Local and Non-local. Readership: Graduate students, researchers and academics in theoretical physics; condensed matter theorists and quantum chemists."
Author: Lawrence Berkeley Laboratory. Materials and Molecular Research Division
Publisher:
ISBN:
Category : Materials
Languages : en
Pages : 340
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Book Description
Author: Grigori N. Milstein
Publisher: Springer Nature
ISBN: 3030820408
Category : Computers
Languages : en
Pages : 754
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Book Description
This book is a substantially revised and expanded edition reflecting major developments in stochastic numerics since the first edition was published in 2004. The new topics, in particular, include mean-square and weak approximations in the case of nonglobally Lipschitz coefficients of Stochastic Differential Equations (SDEs) including the concept of rejecting trajectories; conditional probabilistic representations and their application to practical variance reduction using regression methods; multi-level Monte Carlo method; computing ergodic limits and additional classes of geometric integrators used in molecular dynamics; numerical methods for FBSDEs; approximation of parabolic SPDEs and nonlinear filtering problem based on the method of characteristics. SDEs have many applications in the natural sciences and in finance. Besides, the employment of probabilistic representations together with the Monte Carlo technique allows us to reduce the solution of multi-dimensional problems for partial differential equations to the integration of stochastic equations. This approach leads to powerful computational mathematics that is presented in the treatise. Many special schemes for SDEs are presented. In the second part of the book numerical methods for solving complicated problems for partial differential equations occurring in practical applications, both linear and nonlinear, are constructed. All the methods are presented with proofs and hence founded on rigorous reasoning, thus giving the book textbook potential. An overwhelming majority of the methods are accompanied by the corresponding numerical algorithms which are ready for implementation in practice. The book addresses researchers and graduate students in numerical analysis, applied probability, physics, chemistry, and engineering as well as mathematical biology and financial mathematics.
Author: William A Lester
Publisher: World Scientific
ISBN: 9814488607
Category : Science
Languages : en
Pages : 329
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Book Description
This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.'s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there.
