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Computational Methods for Large Systems : Electronic Structure Approaches for Biotechnology and Nanotechnology
| Computational Methods for Large Systems : Electronic Structure Approaches for Biotechnology and Nanotechnology |
| Autore | Reimers Jeffrey R |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2011 |
| Descrizione fisica | 1 online resource (683 p.) |
| Disciplina |
620.50285
620/.50285 |
| Soggetto topico |
Nanostructured materials - Computer simulation
Nanotechnology - Data processing Biotechnology - Data processing Electronics - Materials - Computer simulation |
| ISBN |
1-283-20364-2
9786613203649 0-470-93077-2 0-470-93076-4 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
COMPUTATIONAL METHODS FOR LARGE SYSTEMS; Contents; Contributors; Preface: Choosing the Right Method for Your Problem; A DFT: THE BASIC WORKHORSE; 1 Principles of Density Functional Theory: Equilibrium and Nonequilibrium Applications; 1.1 Equilibrium Theories; 1.2 Local Approximations; 1.3 Kohn-Sham Formulation; 1.4 Why DFT Is So Successful; 1.5 Exact Properties of DFTs; 1.6 Time-Dependent DFT; 1.7 TDDFT and Transport Calculations; 1.8 Modeling Reservoirs In and Out of Equilibrium; 2 SIESTA: A Linear-Scaling Method for Density Functional Calculations; 2.1 Introduction; 2.2 Methodology
2.3 Future Perspectives3 Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications; 3.1 Introduction; 3.2 Plane-Wave Basis Set; 3.3 Pseudopotential Plane-Wave Method; 3.4 Charged Systems; 3.5 Exact Exchange; 3.6 Wavefunction Optimization for Plane-Wave Methods; 3.7 Car-Parrinello Molecular Dynamics; 3.8 Parallelization; 3.9 AIMD Simulations of Highly Charged Ions in Solution; 3.10 Conclusions; B HIGHER-ACCURACY METHODS 4 Quantum Monte Carlo, Or, Solving the Many-Particle Schrödinger Equation Accurately While Retaining Favorable Scaling with System Size4.1 Introduction; 4.2 Variational Monte Carlo; 4.3 Wavefunctions and Their Optimization; 4.4 Diffusion Monte Carlo; 4.5 Bits and Pieces; 4.6 Applications; 4.7 Conclusions; 5 Coupled-Cluster Calculations for Large Molecular and Extended Systems; 5.1 Introduction; 5.2 Theory; 5.3 General Structure of Parallel Coupled-Cluster Codes; 5.4 Large-Scale Coupled-Cluster Calculations; 5.5 Conclusions 6 Strongly Correlated Electrons: Renormalized Band Structure Theory and Quantum Chemical Methods6.1 Introduction; 6.2 Measure of the Strength of Electron Correlations; 6.3 Renormalized Band Structure Theory; 6.4 Quantum Chemical Methods; 6.5 Conclusions; C MORE-ECONOMICAL METHODS; 7 The Energy-Based Fragmentation Approach for Ab Initio Calculations of Large Systems; 7.1 Introduction; 7.2 The Energy-Based Fragmentation Approach and Its Generalized Version; 7.3 Results and Discussion; 7.4 Conclusions; 7.5 Appendix: Illustrative Example of the GEBF Procedure 8 MNDO-like Semiempirical Molecular Orbital Theory and Its Application to Large Systems8.1 Basic Theory; 8.2 Parameterization; 8.3 Natural History or Evolution of MNDO-like Methods; 8.4 Large Systems; 9 Self-Consistent-Charge Density Functional Tight-Binding Method: An Efficient Approximation of Density Functional Theory; 9.1 Introduction; 9.2 Theory; 9.3 Performance of Standard SCC-DFTB; 9.4 Extensions of Standard SCC-DFTB; 9.5 Conclusions; 10 Introduction to Effective Low-Energy Hamiltonians in Condensed Matter Physics and Chemistry; 10.1 Brief Introduction to Second Quantization Notation 10.2 Hückel or Tight-Binding Model |
| Record Nr. | UNINA-9910139627103321 |
Reimers Jeffrey R
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| Hoboken, : Wiley, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Computational methods for large systems : electronic structure approaches for biotechnology and nanotechnology / / edited by Jeffrey R. Reimers
| Computational methods for large systems : electronic structure approaches for biotechnology and nanotechnology / / edited by Jeffrey R. Reimers |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2011 |
| Descrizione fisica | 1 online resource (683 p.) |
| Disciplina | 620/.50285 |
| Altri autori (Persone) | ReimersJeffrey R |
| Soggetto topico |
Nanostructured materials - Computer simulation
Nanotechnology - Data processing Biotechnology - Data processing Electronics - Materials - Computer simulation |
| ISBN |
1-283-20364-2
9786613203649 0-470-93077-2 0-470-93076-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | A. DFT : the basic workhorse -- B. Higher-accuracy methods -- C. More-economical methods -- D. Advanced applications. |
| Record Nr. | UNINA-9910818358603321 |
| Hoboken, N.J., : Wiley, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
