This handbook covers new methodological developments and applications of relativistic quantum chemistry. It also pays attention to the foundation of relativistic quantum mechanics and addresses a number of fundamental issues that have not been covered by any book. For instance, what is the appropriate relativistic manyelectron Hamiltonian? How to do relativistic explicit/local correlation? How to formulate relativistic properties? How to combine doublegroup and timereversal symmetries? How to do QED calculations for molecules? Just to name a few. This book aims to establish the big picture of relativistic molecular quantum mechanics, ranging from pedagogic introduction for uninitiated readers, advanced methodologies and efficient algorithms for experts, to possible future perspectives, such that the reader knows when/how to apply/develop the methodologies. This selfcontained twovolume book can be regarded as a supplement to the threevolume "Handbook of Computational Chemistry", which contains no relativity at all. It is to be composed of 6 sections with different chapters (will be further expanded), each of which is to be written by the most active experts, who will be invited upon approval of this proposal.
About Wenjian Liu
Wenjian Liu got his Ph. D in 1995 at Peking University and then carried out 6year postdoctoral researches in Germany. He was promoted to a full professor in the end of 2001. He has been working in the field of relativistic molecular quantum mechanics (RMQM) and has significantly advanced the machinery of relativistic theories and methods for molecular electronic structure and magnetic properties. He proposed an effective QED approach that bridges seamlessly relativistic quantum chemistry and QED, the two mutually exclusive subfields of RMQM. He also unified the two branches of nopair relativistic methods, four and twocomponent, by showing that they are fully equivalent in all the aspects of simplicity, accuracy and efficiency. The X2C (exact twocomponent) equation serves as a seamless bridge between the Dirac and Schrodinger equations. Furthermore Dr. Liu established the general framework for relativistic explicitly correlated wave function methods by introducing the concept of extended nopair projection and the conditions of relativistic wave functions at the coalescence of two electrons. He proposed a novel fourcomponent relativistic theory for NMR parameters, which has solved a 45year longstanding issue concerning the 'missing' diamagnetism in the Dirac picture and has meanwhile greatly simplified the computation by reducing the requirement on the basis set. He also proposed an exact twocomponent theory for magnetic properties, which is even simpler than the existing approximate ones. He introduced a general bodyfixed relativistic molecular Hamiltonian for various molecular spectroscopies. Based on this Hamiltonian, the relativistic theory of nuclear spinrotation (NSR) constant is formulated rigorously, 63 years after the nonrelativistic counterpart. In particular, a 'relativistic mapping' between experimental NSR and NMR is established, which is going to replace the 'nonrelativistic mapping' being used for more than 6 decade. Dr. Liu developed the ever first timedependent fourcomponent relativistic density functional theory (TDDFT) and proposed the key concept of noncollinear exchangecorrelation kernel to properly account for spinorbit couplings in electronic excitations. In terms of such a kernel, the spindependent (four and twocomponent) and spinfree (scalar relativistic and nonrelativistic) versions of TDDFT have been unified into a single matrix form. He formulated a spinadapted TDDFT for excited states of openshell systems, which is far simpler than the previous ones. He also developed a linear scaling TDDFT in the spirit of 'from fragments to molecule', that can handle both local and charge transfer excitations of large systems composed of all kinds of chemical bonds. The underlying 'bottom up localization' of global occupied and virtual orbitals is also a good candidate for wavefunctionbased local correlation/excitation. These developments are highly promising for firstprinciples studies of luminescent materials. The above seminal works have rendered him a worldwide leading figure in the field of RMQM. Because of these achievements, he was awarded a number of distinguished prizes, including the annual medal of International Academy of Quantum Molecular Science, the Pople Medal of AsiaPacific Association of Theoretical and Computational Chemists, and the Bessel Research Award of Alexander von Humboldt Foundation. He was elected to be the chairman for the 9th International Conference on Relativistic Effects in HeavyElement Chemistry and Physics (Sept. 2529, 2010, Beijing). He was invited as a guest editor to compose a special issue of Chemical Physics in memory of this Conference: Recent advances and applications of relativistic quantum chemistry, Vol. 395, 2012.Details Book
Author  :  Wenjian Liu 
Publisher  :  SpringerVerlag Berlin and Heidelberg GmbH 
Data Published  :  
ISBN  :  3642407676 
EAN  :  9783642407673 
Format Book  :  PDF, Epub, DOCx, TXT 
Number of Pages  :  1200 pages 
Age +  :  15 years 
Language  :  English 
Rating  : 
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