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Advancing theory for kinetics and dynamics of complex, many-dimensional systems [[electronic resource] ] : clusters and proteins / / edited by Tamiki Komatsuzaki, R. Stephen Berry, David M. Leitner ; series editors, Stuart A. Rice, Aaron R. Dinner
| Advancing theory for kinetics and dynamics of complex, many-dimensional systems [[electronic resource] ] : clusters and proteins / / edited by Tamiki Komatsuzaki, R. Stephen Berry, David M. Leitner ; series editors, Stuart A. Rice, Aaron R. Dinner |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2011 |
| Descrizione fisica | 1 online resource (266 p.) |
| Disciplina | 544.6 |
| Altri autori (Persone) |
KomatsuzakiTamiki
BerryR. Stephen <1931-2020.> LeitnerDavid M RiceStuart A DinnerAaron R |
| Collana | Advances in chemical physics |
| Soggetto topico |
Molecular dynamics
Microclusters Proteins |
| ISBN |
1-283-20392-8
9786613203922 1-118-08782-8 1-118-08781-X 1-118-08783-6 |
| Classificazione |
VE 2300
UA 1024 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | ADVANCING THEORY FOR KINETICS AND DYNAMICS OF COMPLEX, MANY-DIMENSIONAL SYSTEMS: CLUSTERS AND PROTEINS; Contents; Preface; Non-Markovian Theory of Vibrational Energy Relaxation andits Applications to Biomolecular Systems; Protein Functional Motions: Basic Concepts and Computational Methodologies; Non-Brownian Phase Space Dynamics of Molecules, the Nature of Their Vibrational States, and Non-RRKM Kinetics; Dynamical Reaction Theory Based on Geometric Structures in Phase Space; Ergodic Problems for Real Complex Systems in Chemical Physics; Author Index; Subject Index |
| Record Nr. | UNINA-9910139620803321 |
| Hoboken, N.J., : Wiley, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advancing theory for kinetics and dynamics of complex, many-dimensional systems : clusters and proteins / / edited by Tamiki Komatsuzaki, R. Stephen Berry, David M. Leitner ; series editors, Stuart A. Rice, Aaron R. Dinner
| Advancing theory for kinetics and dynamics of complex, many-dimensional systems : clusters and proteins / / edited by Tamiki Komatsuzaki, R. Stephen Berry, David M. Leitner ; series editors, Stuart A. Rice, Aaron R. Dinner |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2011 |
| Descrizione fisica | 1 online resource (266 p.) |
| Disciplina | 544.6 |
| Altri autori (Persone) |
KomatsuzakiTamiki
BerryR. Stephen <1931-2020.> LeitnerDavid M RiceStuart A DinnerAaron R |
| Collana | Advances in chemical physics |
| Soggetto topico |
Molecular dynamics
Microclusters Proteins |
| ISBN |
1-283-20392-8
9786613203922 1-118-08782-8 1-118-08781-X 1-118-08783-6 |
| Classificazione |
VE 2300
UA 1024 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | ADVANCING THEORY FOR KINETICS AND DYNAMICS OF COMPLEX, MANY-DIMENSIONAL SYSTEMS: CLUSTERS AND PROTEINS; Contents; Preface; Non-Markovian Theory of Vibrational Energy Relaxation andits Applications to Biomolecular Systems; Protein Functional Motions: Basic Concepts and Computational Methodologies; Non-Brownian Phase Space Dynamics of Molecules, the Nature of Their Vibrational States, and Non-RRKM Kinetics; Dynamical Reaction Theory Based on Geometric Structures in Phase Space; Ergodic Problems for Real Complex Systems in Chemical Physics; Author Index; Subject Index |
| Record Nr. | UNINA-9910828100203321 |
| Hoboken, N.J., : Wiley, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum information and computation for chemistry . Volume 154 Advances in chemical physics / / edited by Sabre Kais, Stuart A. Rice, Aaron R. Dinner
| Quantum information and computation for chemistry . Volume 154 Advances in chemical physics / / edited by Sabre Kais, Stuart A. Rice, Aaron R. Dinner |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2014 |
| Descrizione fisica | 1 online resource (673 p.) |
| Disciplina | 541.3 |
| Altri autori (Persone) |
KaisSabre
RiceStuart A DinnerAaron R |
| Collana | Advances in Chemical Physics |
| Soggetto topico | Chemistry, Physical and theoretical |
| ISBN |
1-118-74263-X
1-118-74260-5 1-118-74258-3 |
| Classificazione |
VE 2300
UA 1024 VC 6100 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Quantum Information and Computation for Chemistry; Contributors to Volume 154; Foreword; Preface to The Series; Contents; Introduction to Quantum Information and Computation for Chemistry; I. Introduction; A. Qubits and Gates; B. Circuits and Algorithms; C. Teleportation; II. Quantum Simulation; A. Introduction; B. Phase Estimation Algorithm; 1. General Formulation; 2. Implementation of Unitary Transformation U; 3. Group Leaders Optimization Algorithm; 4. Numerical Example; 5. Simulation of the Water Molecule; III. Algorithm for Solving Linear Systems Ax = b; A. General Formulation
B. Numerical Example IV. Adiabatic Quantum Computing; A. Hamiltonians of n-Particle Systems; B. The Model of Adiabatic Computation; C. Hamiltonian Gadgets; V. Topological Quantum Computing; A. Anyons; B. Non-Abelian Braid Groups; C. Topological Phase of Matter; D. Quantum Computation Using Anyons; VI. Entanglement; VII. Decoherence; VIII. Major Challenges and Opportunities; References; Back to The Future: A Roadmap for Quantum Simulation from Vintage Quantum Chemistry; I. Introduction; II. Quantum Computing; A. Phase Estimation; B. Time Evolution and the Cartan Decomposition III. Quantum Chemistry: The CI Method A. Second Quantization: Direct Mapping; B. FCI: Compact Mapping; IV. A Selection of Historical Calculations in Quantum Chemistry; A. The 1930's and 1940's; B. The 1950's; C. The 1960's; V. Boys's 1950 Calculation for Be; VI. Conclusions; References; Introduction to Quantum Algorithms for Physics and Chemistry; I. Introduction; A. Quantum Computational Complexity and Chemistry; 1. An Exponential Wall for Many-Body Problems; 2. Computational Complexity of Quantum Simulation; B. Basic Quantum Algorithms for Digital Quantum Simulation; 1. Quantum Fourier Transform 2. Phase Estimation Algorithm II. Digital Quantum Simulation; A. Overview; B. Simulation of Time Evolution; 1. Suzuki-Trotter Formulas; 2. First-Quantized Representation; 3. Second-Quantized Representation; 4. Open-System Dynamics; C. State Preparation; 1. Preparing Ground States; 2. Preparing Thermal States Using Quantum Metropolis; 3. Preparing Thermal States with Perturbative Updates; D. Algorithmic Quantum Cooling; 1. Basic Idea of the Quantum Cooling Method; 2. Connection with Heat-Bath Algorithmic Cooling; III. Special Topics; A. Adiabatic Nondestructive Measurements B. TDDFT and Quantum Simulation IV. Conclusion and Outlook; References; Quantum Computing Approach to Nonrelativistic and Relativistic Molecular Energy Calculations; I. Overview; II. Quantum Computing Background; A. Quantum Fourier Transform; B. Semiclassical Approach to Quantum Fourier Transform; C. Phase Estimation Algorithm; D. Iterative Phase Estimation Algorithm; III. Quantum Full Configuration Interaction Method; A. Mapping of Quantum Chemical Wave Functions onto Quantum Register; B. Initial States for the Algorithm; 1. Adiabatic State Preparation; C. Controlled "Time Propagation" 1. Decomposition of Unitary Propagator to Elementary Quantum Gates |
| Record Nr. | UNINA-9910140440903321 |
| Hoboken, New Jersey : , : Wiley, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum information and computation for chemistry . Volume 154 Advances in chemical physics / / edited by Sabre Kais, Stuart A. Rice, Aaron R. Dinner
| Quantum information and computation for chemistry . Volume 154 Advances in chemical physics / / edited by Sabre Kais, Stuart A. Rice, Aaron R. Dinner |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2014 |
| Descrizione fisica | 1 online resource (673 p.) |
| Disciplina | 541.3 |
| Altri autori (Persone) |
KaisSabre
RiceStuart A DinnerAaron R |
| Collana | Advances in Chemical Physics |
| Soggetto topico | Chemistry, Physical and theoretical |
| ISBN |
1-118-74263-X
1-118-74260-5 1-118-74258-3 |
| Classificazione |
VE 2300
UA 1024 VC 6100 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Quantum Information and Computation for Chemistry; Contributors to Volume 154; Foreword; Preface to The Series; Contents; Introduction to Quantum Information and Computation for Chemistry; I. Introduction; A. Qubits and Gates; B. Circuits and Algorithms; C. Teleportation; II. Quantum Simulation; A. Introduction; B. Phase Estimation Algorithm; 1. General Formulation; 2. Implementation of Unitary Transformation U; 3. Group Leaders Optimization Algorithm; 4. Numerical Example; 5. Simulation of the Water Molecule; III. Algorithm for Solving Linear Systems Ax = b; A. General Formulation
B. Numerical Example IV. Adiabatic Quantum Computing; A. Hamiltonians of n-Particle Systems; B. The Model of Adiabatic Computation; C. Hamiltonian Gadgets; V. Topological Quantum Computing; A. Anyons; B. Non-Abelian Braid Groups; C. Topological Phase of Matter; D. Quantum Computation Using Anyons; VI. Entanglement; VII. Decoherence; VIII. Major Challenges and Opportunities; References; Back to The Future: A Roadmap for Quantum Simulation from Vintage Quantum Chemistry; I. Introduction; II. Quantum Computing; A. Phase Estimation; B. Time Evolution and the Cartan Decomposition III. Quantum Chemistry: The CI Method A. Second Quantization: Direct Mapping; B. FCI: Compact Mapping; IV. A Selection of Historical Calculations in Quantum Chemistry; A. The 1930's and 1940's; B. The 1950's; C. The 1960's; V. Boys's 1950 Calculation for Be; VI. Conclusions; References; Introduction to Quantum Algorithms for Physics and Chemistry; I. Introduction; A. Quantum Computational Complexity and Chemistry; 1. An Exponential Wall for Many-Body Problems; 2. Computational Complexity of Quantum Simulation; B. Basic Quantum Algorithms for Digital Quantum Simulation; 1. Quantum Fourier Transform 2. Phase Estimation Algorithm II. Digital Quantum Simulation; A. Overview; B. Simulation of Time Evolution; 1. Suzuki-Trotter Formulas; 2. First-Quantized Representation; 3. Second-Quantized Representation; 4. Open-System Dynamics; C. State Preparation; 1. Preparing Ground States; 2. Preparing Thermal States Using Quantum Metropolis; 3. Preparing Thermal States with Perturbative Updates; D. Algorithmic Quantum Cooling; 1. Basic Idea of the Quantum Cooling Method; 2. Connection with Heat-Bath Algorithmic Cooling; III. Special Topics; A. Adiabatic Nondestructive Measurements B. TDDFT and Quantum Simulation IV. Conclusion and Outlook; References; Quantum Computing Approach to Nonrelativistic and Relativistic Molecular Energy Calculations; I. Overview; II. Quantum Computing Background; A. Quantum Fourier Transform; B. Semiclassical Approach to Quantum Fourier Transform; C. Phase Estimation Algorithm; D. Iterative Phase Estimation Algorithm; III. Quantum Full Configuration Interaction Method; A. Mapping of Quantum Chemical Wave Functions onto Quantum Register; B. Initial States for the Algorithm; 1. Adiabatic State Preparation; C. Controlled "Time Propagation" 1. Decomposition of Unitary Propagator to Elementary Quantum Gates |
| Record Nr. | UNINA-9910824361203321 |
| Hoboken, New Jersey : , : Wiley, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||