An Analysis for some Methods and Algorithms of Quantum Chemistry

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9783838126074: An Analysis for some Methods and Algorithms of Quantum Chemistry
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In the field of ab-initio calculation of theproperties of atoms, molecules and solids, the solution of the electronic Schrödinger equation,an operator eigenvalue equation for the Hamiltonianof the system, plays a major role. Of utmost significance is thelowest eigenvalue of this Hamiltonian, representing the ground state energy of the system.To meet the requirements of the multitude of possibleapplications of the electronic Schrödinger equation,the last decades have seen the development of avariety of different methods designed to approximate the solution of this extremelyhigh-dimensional minimization problem.The present work delivers amathematical analysis for aspects of some of these methods used in the context of quantumchemistry calculation. Three approaches used in the algorithmic treatment ofthe electronic Schrödinger equation are analysed in detail: A "direct minimization" scheme used inHartree-Fock, Kohn-Sham and in CI calculations, the Coupled Cluster method, being of high practicalsignificance in calculations where high accuracy is demanded, and the common acceleration technique DIIS.

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After a short and painful excursion to the field of medicine,Thorsten Rohwedder (born in Preetz, Holstein) studied Mathematicsand Physics at the University of Kiel, Germany. He received hisPhD in natural sciences in 2010 and is at the moment working atthe Technical University in Berlin.

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Book Description Condition: New. Publisher/Verlag: Südwestdeutscher Verlag für Hochschulschriften | In the field of ab-initio calculation of the properties of atoms, molecules and solids, the solution of the electronic Schrödinger equation, an operator eigenvalue equation for the Hamiltonian of the system, plays a major role. Of utmost significance is the lowest eigenvalue of this Hamiltonian, representing the ground state energy of the system. To meet the requirements of the multitude of possible applications of the electronic Schrödinger equation, the last decades have seen the development of a variety of different methods designed to approximate the solution of this extremely high-dimensional minimization problem. The present work delivers a mathematical analysis for aspects of some of these methods used in the context of quantum chemistry calculation. Three approaches used in the algorithmic treatment of the electronic Schrödinger equation are analysed in detail: A "direct minimization" scheme used in Hartree-Fock, Kohn-Sham and in CI calculations, the Coupled Cluster method, being of high practical significance in calculations where high accuracy is demanded, and the common acceleration technique DIIS. | Format: Paperback | Language/Sprache: english | 198 gr | 136 pp. Seller Inventory # K9783838126074

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Book Description Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG Jul 2015, 2015. Taschenbuch. Condition: Neu. Neuware - In the field of ab-initio calculation of the properties of atoms, molecules and solids, the solution of the electronic Schrödinger equation, an operator eigenvalue equation for the Hamiltonian of the system, plays a major role. Of utmost significance is the lowest eigenvalue of this Hamiltonian, representing the ground state energy of the system. To meet the requirements of the multitude of possible applications of the electronic Schrödinger equation, the last decades have seen the development of a variety of different methods designed to approximate the solution of this extremely high-dimensional minimization problem. The present work delivers a mathematical analysis for aspects of some of these methods used in the context of quantum chemistry calculation. Three approaches used in the algorithmic treatment of the electronic Schrödinger equation are analysed in detail: A 'direct minimization' scheme used in Hartree-Fock, Kohn-Sham and in CI calculations, the Coupled Cluster method, being of high practical significance in calculations where high accuracy is demanded, and the common acceleration technique DIIS. 136 pp. Englisch. Seller Inventory # 9783838126074

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Book Description Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG Jul 2015, 2015. Taschenbuch. Condition: Neu. Neuware - In the field of ab-initio calculation of the properties of atoms, molecules and solids, the solution of the electronic Schrödinger equation, an operator eigenvalue equation for the Hamiltonian of the system, plays a major role. Of utmost significance is the lowest eigenvalue of this Hamiltonian, representing the ground state energy of the system. To meet the requirements of the multitude of possible applications of the electronic Schrödinger equation, the last decades have seen the development of a variety of different methods designed to approximate the solution of this extremely high-dimensional minimization problem. The present work delivers a mathematical analysis for aspects of some of these methods used in the context of quantum chemistry calculation. Three approaches used in the algorithmic treatment of the electronic Schrödinger equation are analysed in detail: A 'direct minimization' scheme used in Hartree-Fock, Kohn-Sham and in CI calculations, the Coupled Cluster method, being of high practical significance in calculations where high accuracy is demanded, and the common acceleration technique DIIS. 136 pp. Englisch. Seller Inventory # 9783838126074

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Book Description Südwestdeutscher Verlag für Hochschulschriften. Paperback. Condition: New. 136 pages. Dimensions: 8.7in. x 5.9in. x 0.3in.In the field of ab-initio calculation of theproperties of atoms, molecules and solids, the solution of the electronic Schrdinger equation, an operator eigenvalue equation for the Hamiltonianof the system, plays a major role. Of utmost significance is thelowest eigenvalue of this Hamiltonian, representing the ground state energy of the system. To meet the requirements of the multitude of possibleapplications of the electronic Schrdinger equation, the last decades have seen the development of avariety of different methods designed to approximate the solution of this extremelyhigh-dimensional minimization problem. The present work delivers amathematical analysis for aspects of some of these methods used in the context of quantumchemistry calculation. Three approaches used in the algorithmic treatment ofthe electronic Schrdinger equation are analysed in detail: A direct minimization scheme used inHartree-Fock, Kohn-Sham and in CI calculations, the Coupled Cluster method, being of high practicalsignificance in calculations where high accuracy is demanded, and the common acceleration technique DIIS. This item ships from multiple locations. Your book may arrive from Roseburg,OR, La Vergne,TN. Paperback. Seller Inventory # 9783838126074

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Book Description Sudwestdeutscher Verlag Fur Hochschulschriften AG, United States, 2015. Paperback. Condition: New. Language: English. Brand new Book. In the field of ab-initio calculation of the properties of atoms, molecules and solids, the solution of the electronic Schrodinger equation, an operator eigenvalue equation for the Hamiltonian of the system, plays a major role. Of utmost significance is the lowest eigenvalue of this Hamiltonian, representing the ground state energy of the system. To meet the requirements of the multitude of possible applications of the electronic Schrodinger equation, the last decades have seen the development of a variety of different methods designed to approximate the solution of this extremely high-dimensional minimization problem. The present work delivers a mathematical analysis for aspects of some of these methods used in the context of quantum chemistry calculation. Three approaches used in the algorithmic treatment of the electronic Schrodinger equation are analysed in detail: A "direct minimization" scheme used in Hartree-Fock, Kohn-Sham and in CI calculations, the Coupled Cluster method, being of high practical significance in calculations where high accuracy is demanded, and the common acceleration technique DIIS.". Seller Inventory # AAV9783838126074

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