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Quantum medicinal chemistry [[electronic resource] /] / edited by Paolo Carloni and Frank Alber
| Quantum medicinal chemistry [[electronic resource] /] / edited by Paolo Carloni and Frank Alber |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2003 |
| Descrizione fisica | 1 online resource (301 p.) |
| Disciplina |
541.28
541.28024615 615.19 |
| Altri autori (Persone) |
CarloniPaolo
AlberFrank (Frank Uwe) |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Pharmaceutical chemistry
Quantum chemistry |
| ISBN |
1-280-52039-6
9786610520398 3-527-60530-4 3-527-60271-2 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Quantum Medicinal Chemistry; Contents; Preface; Foreword; List of Contributors; Outline of the Book; Density Functional Theory; 1 Advances in Density-functional-based Modeling Techniques - Recent Extensions of the Car-Parrinello Approach; 1.1 Introduction; 1.2 The Car-Parrinello Approach - Basic Ideas; 1.2.1 How It Can be Done; 1.2.2 Ab Initio Molecular Dynamics Programs; 1.3 Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations; 1.3.1 Gly-Ala Dipeptide in Aqueous Solution - Do We Need a Polarizable Force Field?
1.4 Density-functional Perturbation Theory and the Calculation of Response Properties1.4.1 Introduction to Density-functional Perturbation Theory; 1.4.2 Basic Equations of Density-functional Perturbation Theory; 1.4.3 NMR Chemical Shieldings within DFPT; 1.4.3.1 Introduction to Nuclear Magnetic Resonance Chemical Shifts; 1.4.3.2 NMR Chemical Shielding; 1.4.3.3 Calculation of NMR Chemical Shifts in QM/MM Car-Parrinello Simulations; 1.5 Introduction to Time-dependent Density-functional Theory (TD-DFT); 1.5.1 Basic Equations of TD-DFT 1.5.2 Applications of TD-DFT within the QM/MM Framework - Opsochromic Shift of Acetone in Water1.6 Acknowledgments; 1.7 References; 2 Density-functional Theory Applications in Computational Medicinal Chemistry; 2.1 Introduction; 2.2 Density-functional Theory and Related Methods; 2.2.1 Density-functional Theory; 2.2.2 Ab Initio Molecular Dynamics; 2.3 SAR Studies of Ligand-Target Interactions; 2.3.1 The Case Study: Herpes Simplex Virus Type 1 Thymidine Kinase Substrates and Inhibitors; 2.3.1.1 Rationalizing Substrate Diversity - SAR of HSV1 TK Ligands 2.3.1.2 What Can be Learned from this Case Study - From SAR to Drug Design2.4 Theoretical Studies of Enzymatic Catalysis; 2.4.1 The Phosphoryl Transfer Reaction; 2.4.1.1 Cdc42-catalyzed GTP Hydrolysis; 2.4.1.2 HIV-1 Integrase; 2.5 Studies on Transition Metal Complexes; 2.5.1 Radiopharmaceuticals; 2.6 Conclusions and Perspectives; 2.7 References; 3 Applications of Car-Parrinello Molecular Dynamics in Biochemistry - Binding of Ligands in Myoglobin; 3.1 Introduction; 3.2 Computational Details; 3.3 Myoglobin Active Center; 3.3.1 Structure, Energy, and Electronic State 3.3.2 The Picket-fence-oxygen Biomimetic Complex3.3.2.1 Interplay Structure/Electronic State; 3.3.2.2 Optimized Structure and Energy of O(2) Binding; 3.3.3 Heme-Ligand Dynamics; 3.4 Interaction of the Heme with the Protein; 3.5 Conclusions; 3.6 Acknowledgments; 3.7 References; 4 Density-functional Theory in Drug Design - the Chemistry of the Anti-tumor Drug Cisplatin and Photoactive Psoralen Compounds; 4.1 Introduction; 4.2 Density-functional Theory; 4.2.1 Basic Equations; 4.2.2 Gradient Corrections and Hybrid Functionals; 4.2.3 Time-dependent Density-functional Response Theory (TD-DFRT) 4.2.4 Applicability and Applications |
| Record Nr. | UNINA-9910830903303321 |
| Weinheim, : Wiley-VCH, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum medicinal chemistry [[electronic resource] /] / edited by Paolo Carloni and Frank Alber
| Quantum medicinal chemistry [[electronic resource] /] / edited by Paolo Carloni and Frank Alber |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2003 |
| Descrizione fisica | 1 online resource (301 p.) |
| Disciplina |
541.28
541.28024615 615.19 |
| Altri autori (Persone) |
CarloniPaolo
AlberFrank (Frank Uwe) |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Pharmaceutical chemistry
Quantum chemistry |
| ISBN |
1-280-52039-6
9786610520398 3-527-60530-4 3-527-60271-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Quantum Medicinal Chemistry; Contents; Preface; Foreword; List of Contributors; Outline of the Book; Density Functional Theory; 1 Advances in Density-functional-based Modeling Techniques - Recent Extensions of the Car-Parrinello Approach; 1.1 Introduction; 1.2 The Car-Parrinello Approach - Basic Ideas; 1.2.1 How It Can be Done; 1.2.2 Ab Initio Molecular Dynamics Programs; 1.3 Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations; 1.3.1 Gly-Ala Dipeptide in Aqueous Solution - Do We Need a Polarizable Force Field?
1.4 Density-functional Perturbation Theory and the Calculation of Response Properties1.4.1 Introduction to Density-functional Perturbation Theory; 1.4.2 Basic Equations of Density-functional Perturbation Theory; 1.4.3 NMR Chemical Shieldings within DFPT; 1.4.3.1 Introduction to Nuclear Magnetic Resonance Chemical Shifts; 1.4.3.2 NMR Chemical Shielding; 1.4.3.3 Calculation of NMR Chemical Shifts in QM/MM Car-Parrinello Simulations; 1.5 Introduction to Time-dependent Density-functional Theory (TD-DFT); 1.5.1 Basic Equations of TD-DFT 1.5.2 Applications of TD-DFT within the QM/MM Framework - Opsochromic Shift of Acetone in Water1.6 Acknowledgments; 1.7 References; 2 Density-functional Theory Applications in Computational Medicinal Chemistry; 2.1 Introduction; 2.2 Density-functional Theory and Related Methods; 2.2.1 Density-functional Theory; 2.2.2 Ab Initio Molecular Dynamics; 2.3 SAR Studies of Ligand-Target Interactions; 2.3.1 The Case Study: Herpes Simplex Virus Type 1 Thymidine Kinase Substrates and Inhibitors; 2.3.1.1 Rationalizing Substrate Diversity - SAR of HSV1 TK Ligands 2.3.1.2 What Can be Learned from this Case Study - From SAR to Drug Design2.4 Theoretical Studies of Enzymatic Catalysis; 2.4.1 The Phosphoryl Transfer Reaction; 2.4.1.1 Cdc42-catalyzed GTP Hydrolysis; 2.4.1.2 HIV-1 Integrase; 2.5 Studies on Transition Metal Complexes; 2.5.1 Radiopharmaceuticals; 2.6 Conclusions and Perspectives; 2.7 References; 3 Applications of Car-Parrinello Molecular Dynamics in Biochemistry - Binding of Ligands in Myoglobin; 3.1 Introduction; 3.2 Computational Details; 3.3 Myoglobin Active Center; 3.3.1 Structure, Energy, and Electronic State 3.3.2 The Picket-fence-oxygen Biomimetic Complex3.3.2.1 Interplay Structure/Electronic State; 3.3.2.2 Optimized Structure and Energy of O(2) Binding; 3.3.3 Heme-Ligand Dynamics; 3.4 Interaction of the Heme with the Protein; 3.5 Conclusions; 3.6 Acknowledgments; 3.7 References; 4 Density-functional Theory in Drug Design - the Chemistry of the Anti-tumor Drug Cisplatin and Photoactive Psoralen Compounds; 4.1 Introduction; 4.2 Density-functional Theory; 4.2.1 Basic Equations; 4.2.2 Gradient Corrections and Hybrid Functionals; 4.2.3 Time-dependent Density-functional Response Theory (TD-DFRT) 4.2.4 Applicability and Applications |
| Record Nr. | UNINA-9910841499903321 |
| Weinheim, : Wiley-VCH, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum-chemical studies on Porphyrins, Fullerenes and Carbon Nanostructures [[electronic resource] /] / by Oleksandr Loboda
| Quantum-chemical studies on Porphyrins, Fullerenes and Carbon Nanostructures [[electronic resource] /] / by Oleksandr Loboda |
| Autore | Loboda Oleksandr |
| Edizione | [1st ed. 2013.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2013 |
| Descrizione fisica | 1 online resource (160 p.) |
| Disciplina | 541.28 |
| Collana | Carbon Nanostructures |
| Soggetto topico |
Nanotechnology
Physical chemistry Nanoscale science Nanoscience Nanostructures Physical Chemistry Nanoscale Science and Technology |
| ISBN |
1-283-63158-X
9786613944030 3-642-31845-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Porphyrins -- Exohedral Metallofullerenes -- Nonlinear optical properties of fullerene derivatives -- Enhohedral metallofullerenes -- Fullerene-Porphyrin Dyads -- Linear Scaling Methodology. |
| Record Nr. | UNINA-9910437815303321 |
Loboda Oleksandr
|
||
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Radicals and their reaction pathways / Peter Sykes
| Radicals and their reaction pathways / Peter Sykes |
| Autore | Sykes, Peter |
| Pubbl/distr/stampa | London : Educational Techniques Subject Group, Royal Society of Chemistry, 1979 |
| Descrizione fisica | [21]p. : ill. ; 21cm + 1 audio cassette |
| Disciplina | 541.28 |
| Collana | Chemistry cassette |
| Soggetto topico | Chemical compounds - Radicals |
| ISBN | 0851868908 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991001521289707536 |
|
Sykes, Peter
|
||
| London : Educational Techniques Subject Group, Royal Society of Chemistry, 1979 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Recent advances of the fragment molecular orbital method : enhanced performance and applicability / / Yuji Mochizuki, Shigenori Tanaka, Kaori Fukuzawa, editors
| Recent advances of the fragment molecular orbital method : enhanced performance and applicability / / Yuji Mochizuki, Shigenori Tanaka, Kaori Fukuzawa, editors |
| Edizione | [1st ed. 2021.] |
| Pubbl/distr/stampa | Gateway East, Singapore : , : Springer, , [2021] |
| Descrizione fisica | 1 online resource (XI, 616 p. 269 illus., 231 illus. in color.) |
| Disciplina | 541.28 |
| Soggetto topico | Quantum chemistry |
| ISBN | 981-15-9235-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part 1: Positioning of FMO -- Fragment molecular orbital method as cluster expansion -- Comparison of various fragmentation methods for quantum chemical calculations of large molecular systems -- Part 2: Programs -- Recent development of the fragment molecular orbital method in GAMESS -- The ABINIT-MP program -- PAICS: Development of An Open-Source Software of Fragment Molecular Orbital Method for Biomolecule -- Open-Architecture Program of Fragment Molecular Orbital Method for Massive Parallel Computing (OpenFMO) with GPU Acceleration -- Part 3: Pharmaceutical activities -- How to perform FMO calculation in Drug Discovery -- FMO drug design consortium -- Development of an automated FMO calculation protocol to construction of FMO database -- Application of FMO to ligand design: SBDD, FBDD, and protein–protein interaction -- Drug Discovery Screening by Combination of X-ray Crystal Structure Analysis and FMO Calculation -- Cooperative study combining X-ray crystal structure analysis and FMO calculation: Interaction analysis of FABP4 inhibitors -- Application of FMO for protein-ligand binding affinity prediction -- Recent Advances of In Silico Drug Discovery: Integrated Systems of Informatics and Simulation -- Pharmaceutical Industry - Academia Cooperation -- Elucidating the efficacy of clinical drugs using FMO -- Application of Fragment Molecular Orbital Calculations to Functional Analysis of Enzymes -- AnalysisFMO toolkit: A PyMOL plugin for 3D-visualization of interaction energies in proteins (3D-VIEP) calculated by the FMO method -- Part 4: New methods and applications -- FMO interfaced with Molecular Dynamics simulation -- Linear Combination of Molecular Orbitals of Fragments (FMO-LCMO) Method: Its Application to Charge Transfer Studies -- Modeling of solid and surface -- Development of the analytic second derivatives for the fragment molecular orbital method -- The FMO-DFTB Method -- Self-consistent treatment of solvation structure with electronic structure based on 3D-RISM theory -- New methodology and framework -- New methodology and framework Information science-assisted analysis of FMO results for Drug Design -- Extension to multiscale simulations -- FMO-based investigations of excited-state dynamics in molecular aggregates -- Application of the fragment molecular orbital method to organic charge transport materials in xerography: a feasibility study and a charge mobility analysis -- Group molecular orbital method and Python-based programming approach -- Multi-level parallelization of the fragment molecular orbital method in GAMESS. |
| Record Nr. | UNINA-9910483296403321 |
| Gateway East, Singapore : , : Springer, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent progress in orbital-free density functional theory / edited by Tomasz A. Wesolowski, Yan Alexander Wang
| Recent progress in orbital-free density functional theory / edited by Tomasz A. Wesolowski, Yan Alexander Wang |
| Pubbl/distr/stampa | Singapore [etc.] : World Scientific publishing, copyr.2013 |
| Descrizione fisica | XI, 451 p. : ill. ; 25 cm |
| Disciplina | 541.28 |
| Collana | Recent Advances in Computational Chemistry |
| Soggetto topico |
Chimica quantistica
Chimica fisica Orbitali molecolari |
| ISBN | 9789814436724 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-990005931620203316 |
| Singapore [etc.] : World Scientific publishing, copyr.2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Recent progress in orbital-free density functional theory [[electronic resource] /] / edited by Tomasz A. Wesolowski & Yan Alexander Wang
| Recent progress in orbital-free density functional theory [[electronic resource] /] / edited by Tomasz A. Wesolowski & Yan Alexander Wang |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific Pub., c2013 |
| Descrizione fisica | 1 online resource (464 p.) |
| Disciplina | 541.28 |
| Altri autori (Persone) |
WesolowskiTomasz A
WangYan Alexander |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Computational biology
Molecular biology |
| Soggetto genere / forma | Electronic books. |
| ISBN | 981-4436-73-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Preface; Part 1: Density Functional for the Kinetic Energy and Its Applications in Orbital-Free DFT Simulations; 1. From the Hohenberg-Kohn Theory to the Kohn-Sham Equations Y. A. Wang & P. Xiang; 1.1. Introduction; 1.2. Routes to the Kohn-Sham equations; 1.3. A paradox and its resolution; 1.3.1. The Wang paradox; 1.3.2. The Wang-Parr resolution; 1.4. Direct inclusion of the constraints; 1.5. Functional derivative of the kinetic-energy density functional; 1.6. Conclusions; Acknowledgement; References
2. Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities F. A. Bulat & W. Yang2.1. Introduction; 2.2. Theory; 2.2.1. Direct optimization method for the Kohn-Sham kinetic energy functional Ts and the exact exchange-correlation potential vxc; 2.2.2. Exchange vx and correlation vc components of the exchange-correlation potential vxc; 2.3. Regularization of the WY functional; 2.4. Results and discussion; 2.4.1. Exchange-correlation vxc(r) potentials; 2.4.2. Kohn-Sham kinetic energy; 2.4.3. Exchange vx(r) and correlation vc(r) potentials; 2.5. Conclusions AcknowledgementsReferences; 3. The Single-Particle Kinetic Energy of Many-Fermion Systems: Transcending the Thomas-Fermi plus Von Weizs ̈acker Method G. G. N. Angilella & N. H. March; 3.1. Background and outline; 3.2. Fermions in surface regimes: nuclei and simple liquid metals; 3.2.1. The nucleon surface density; 3.2.2. Brief background on surface energies; 3.2.2.1. Nucleon surface energies; 3.2.2.2. Application to a liquid metal planar surface; 3.3. Variational principle for the TF plus von Weizsacker (TFvW) method; 3.4. Differential virial theorem and the Dirac density matrix 3.4.1. Relation of the exact DVT to the semiclassical Thomas-Fermi method3.5. Perturbative expansion of Dirac density matrix (r, r') in powers of the given one-body potential V (r); 3.5.1. Stoddart-March series for the kinetic energy density t(r) in three dimensions; 3.6. Complete DFT for harmonically confined Fermions in D dimensions, for an arbitrary number of closed shells; 3.6.1. Current experimental focus on many Fermions that are harmonically confined; 3.6.2. Differential equation for Fermion density 3.6.3. Kinetic energy density functional t[ ] for arbitrary number of Fermions moving independently in one-dimensional harmonic oscillator potential3.6.4. Summary of complete DFT for many closed shells of Fermions which are (isotropically) harmonically confined in D dimensions; 3.7. The Pauli potential in relation to the functional derivative of the single-particle kinetic energy density; 3.7.1. Relation to the differential virial theorem; 3.7.2. Example of harmonic confinement; 3.8. Non-local potential theory: V (r) V (r, r') 3.8.1. Fine-tuning of Hartree-Fock (HF) density for spherical atoms like neon |
| Record Nr. | UNINA-9910462793003321 |
| Singapore ; ; River Edge, N.J., : World Scientific Pub., c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent progress in orbital-free density functional theory / / edited by Tomasz A. Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada
| Recent progress in orbital-free density functional theory / / edited by Tomasz A. Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific Pub., c2013 |
| Descrizione fisica | 1 online resource (xi, 451 pages) : illustrations |
| Disciplina | 541.28 |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Chemistry - Mathematics Atomic orbitals |
| ISBN | 981-4436-73-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Preface; Part 1: Density Functional for the Kinetic Energy and Its Applications in Orbital-Free DFT Simulations; 1. From the Hohenberg-Kohn Theory to the Kohn-Sham Equations Y. A. Wang & P. Xiang; 1.1. Introduction; 1.2. Routes to the Kohn-Sham equations; 1.3. A paradox and its resolution; 1.3.1. The Wang paradox; 1.3.2. The Wang-Parr resolution; 1.4. Direct inclusion of the constraints; 1.5. Functional derivative of the kinetic-energy density functional; 1.6. Conclusions; Acknowledgement; References
2. Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities F. A. Bulat & W. Yang2.1. Introduction; 2.2. Theory; 2.2.1. Direct optimization method for the Kohn-Sham kinetic energy functional Ts and the exact exchange-correlation potential vxc; 2.2.2. Exchange vx and correlation vc components of the exchange-correlation potential vxc; 2.3. Regularization of the WY functional; 2.4. Results and discussion; 2.4.1. Exchange-correlation vxc(r) potentials; 2.4.2. Kohn-Sham kinetic energy; 2.4.3. Exchange vx(r) and correlation vc(r) potentials; 2.5. Conclusions AcknowledgementsReferences; 3. The Single-Particle Kinetic Energy of Many-Fermion Systems: Transcending the Thomas-Fermi plus Von Weizs ̈acker Method G. G. N. Angilella & N. H. March; 3.1. Background and outline; 3.2. Fermions in surface regimes: nuclei and simple liquid metals; 3.2.1. The nucleon surface density; 3.2.2. Brief background on surface energies; 3.2.2.1. Nucleon surface energies; 3.2.2.2. Application to a liquid metal planar surface; 3.3. Variational principle for the TF plus von Weizsacker (TFvW) method; 3.4. Differential virial theorem and the Dirac density matrix 3.4.1. Relation of the exact DVT to the semiclassical Thomas-Fermi method3.5. Perturbative expansion of Dirac density matrix (r, r') in powers of the given one-body potential V (r); 3.5.1. Stoddart-March series for the kinetic energy density t(r) in three dimensions; 3.6. Complete DFT for harmonically confined Fermions in D dimensions, for an arbitrary number of closed shells; 3.6.1. Current experimental focus on many Fermions that are harmonically confined; 3.6.2. Differential equation for Fermion density 3.6.3. Kinetic energy density functional t[ ] for arbitrary number of Fermions moving independently in one-dimensional harmonic oscillator potential3.6.4. Summary of complete DFT for many closed shells of Fermions which are (isotropically) harmonically confined in D dimensions; 3.7. The Pauli potential in relation to the functional derivative of the single-particle kinetic energy density; 3.7.1. Relation to the differential virial theorem; 3.7.2. Example of harmonic confinement; 3.8. Non-local potential theory: V (r) V (r, r') 3.8.1. Fine-tuning of Hartree-Fock (HF) density for spherical atoms like neon |
| Record Nr. | UNINA-9910786969003321 |
| Singapore ; ; River Edge, N.J., : World Scientific Pub., c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent progress in orbital-free density functional theory / / edited by Tomasz A. Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada
| Recent progress in orbital-free density functional theory / / edited by Tomasz A. Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific Pub., c2013 |
| Descrizione fisica | 1 online resource (xi, 451 pages) : illustrations |
| Disciplina | 541.28 |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Chemistry - Mathematics Atomic orbitals |
| ISBN | 981-4436-73-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Preface; Part 1: Density Functional for the Kinetic Energy and Its Applications in Orbital-Free DFT Simulations; 1. From the Hohenberg-Kohn Theory to the Kohn-Sham Equations Y. A. Wang & P. Xiang; 1.1. Introduction; 1.2. Routes to the Kohn-Sham equations; 1.3. A paradox and its resolution; 1.3.1. The Wang paradox; 1.3.2. The Wang-Parr resolution; 1.4. Direct inclusion of the constraints; 1.5. Functional derivative of the kinetic-energy density functional; 1.6. Conclusions; Acknowledgement; References
2. Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities F. A. Bulat & W. Yang2.1. Introduction; 2.2. Theory; 2.2.1. Direct optimization method for the Kohn-Sham kinetic energy functional Ts and the exact exchange-correlation potential vxc; 2.2.2. Exchange vx and correlation vc components of the exchange-correlation potential vxc; 2.3. Regularization of the WY functional; 2.4. Results and discussion; 2.4.1. Exchange-correlation vxc(r) potentials; 2.4.2. Kohn-Sham kinetic energy; 2.4.3. Exchange vx(r) and correlation vc(r) potentials; 2.5. Conclusions AcknowledgementsReferences; 3. The Single-Particle Kinetic Energy of Many-Fermion Systems: Transcending the Thomas-Fermi plus Von Weizs ̈acker Method G. G. N. Angilella & N. H. March; 3.1. Background and outline; 3.2. Fermions in surface regimes: nuclei and simple liquid metals; 3.2.1. The nucleon surface density; 3.2.2. Brief background on surface energies; 3.2.2.1. Nucleon surface energies; 3.2.2.2. Application to a liquid metal planar surface; 3.3. Variational principle for the TF plus von Weizsacker (TFvW) method; 3.4. Differential virial theorem and the Dirac density matrix 3.4.1. Relation of the exact DVT to the semiclassical Thomas-Fermi method3.5. Perturbative expansion of Dirac density matrix (r, r') in powers of the given one-body potential V (r); 3.5.1. Stoddart-March series for the kinetic energy density t(r) in three dimensions; 3.6. Complete DFT for harmonically confined Fermions in D dimensions, for an arbitrary number of closed shells; 3.6.1. Current experimental focus on many Fermions that are harmonically confined; 3.6.2. Differential equation for Fermion density 3.6.3. Kinetic energy density functional t[ ] for arbitrary number of Fermions moving independently in one-dimensional harmonic oscillator potential3.6.4. Summary of complete DFT for many closed shells of Fermions which are (isotropically) harmonically confined in D dimensions; 3.7. The Pauli potential in relation to the functional derivative of the single-particle kinetic energy density; 3.7.1. Relation to the differential virial theorem; 3.7.2. Example of harmonic confinement; 3.8. Non-local potential theory: V (r) V (r, r') 3.8.1. Fine-tuning of Hartree-Fock (HF) density for spherical atoms like neon |
| Record Nr. | UNINA-9910812983603321 |
| Singapore ; ; River Edge, N.J., : World Scientific Pub., c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Relativistic quantum chemistry : the fundamental theory of molecular science / / Markus Reiher and Alexander Wolf
| Relativistic quantum chemistry : the fundamental theory of molecular science / / Markus Reiher and Alexander Wolf |
| Autore | Reiher Markus |
| Edizione | [Second edition.] |
| Pubbl/distr/stampa | Weinheim an der Bergstrasse, Germany : , : Wiley-VCH, , 2015 |
| Descrizione fisica | 1 online resource (765 p.) |
| Disciplina | 541.28 |
| Soggetto topico |
Quantum chemistry
Relativistic quantum theory |
| ISBN |
3-527-66758-X
3-527-66757-1 3-527-66755-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Contents; Preface; Preface to the Second Edition; Preface to the First Edition; 1 Introduction; 1.1 Philosophy of this Book; 1.2 Short Reader's Guide; 1.3 Notational Conventions and Choice of Units; Part I: FUNDAMENTALS; 2 Elements of Classical Mechanics and Electrodynamics; 2.1 Elementary Newtonian Mechanics; 2.1.1 Newton's Laws of Motion; 2.1.2 Galilean Transformations; 2.1.2.1 Relativity Principle of Galilei; 2.1.2.2 General Galilean Transformations and Boosts; 2.1.2.3 Galilei Covariance of Newton's Laws; 2.1.2.4 Scalars, Vectors, and Tensors in Three-Dimensional Space
2.1.3 Basic Conservation Laws for One Particle in Three Dimensions 2.1.4 Collection of N Particles; 2.2 Lagrangian Formulation; 2.2.1 Generalized Coordinates and Constraints; 2.2.2 Hamiltonian Principle and Euler-Lagrange Equations; 2.2.2.1 Discrete System of Point Particles; 2.2.2.2 Example: Planar Pendulum; 2.2.2.3 Continuous Systems of Fields; 2.2.3 Symmetries and Conservation Laws; 2.2.3.1 Gauge Transformations of the Lagrangian; 2.2.3.2 Energy and Momentum Conservation; 2.2.3.3 General Space-Time Symmetries; 2.3 Hamiltonian Mechanics; 2.3.1 Hamiltonian Principle and Canonical Equations 2.3.1.1 System of Point Particles 2.3.1.2 Continuous System of Fields; 2.3.2 Poisson Brackets and Conservation Laws; 2.3.3 Canonical Transformations; 2.4 Elementary Electrodynamics; 2.4.1 Maxwell's Equations; 2.4.2 Energy and Momentum of the Electromagnetic Field; 2.4.2.1 Energy and Poynting's Theorem; 2.4.2.2 Momentum and Maxwell's Stress Tensor; 2.4.2.3 Angular Momentum; 2.4.3 Plane Electromagnetic Waves in Vacuum; 2.4.4 Potentials and Gauge Symmetry; 2.4.4.1 Lorenz Gauge; 2.4.4.2 Coulomb Gauge; 2.4.4.3 Retarded Potentials; 2.4.5 Survey of Electro- and Magnetostatics; 2.4.5.1 Electrostatics 2.4.5.2 Magnetostatics 2.4.6 One Classical Particle Subject to Electromagnetic Fields; 2.4.7 Interaction of Two Moving Charged Particles; Further Reading; 3 Concepts of Special Relativity; 3.1 Einstein's Relativity Principle and Lorentz Transformations; 3.1.1 Deficiencies of Newtonian Mechanics; 3.1.2 Relativity Principle of Einstein; 3.1.3 Lorentz Transformations; 3.1.3.1 Definition of General Lorentz Transformations; 3.1.3.2 Classification of Lorentz Transformations; 3.1.3.3 Inverse Lorentz Transformation; 3.1.4 Scalars, Vectors, and Tensors in Minkowski Space 3.1.4.1 Contra and Covariant Components 3.1.4.2 Transformation Properties of Scalars, Vectors, and Tensors; 3.2 Kinematic Effects in Special Relativity; 3.2.1 Explicit Form of Special Lorentz Transformations; 3.2.1.1 Lorentz Boost in One Direction; 3.2.1.2 General Lorentz Boost; 3.2.2 Length Contraction, Time Dilation, and Proper Time; 3.2.2.1 Length Contraction; 3.2.2.2 Time Dilation; 3.2.2.3 Proper Time; 3.2.3 Addition of Velocities; 3.2.3.1 Parallel Velocities; 3.2.3.2 General Velocities; 3.3 Relativistic Dynamics; 3.3.1 Elementary Relativistic Dynamics 3.3.1.1 Trajectories and Relativistic Velocity |
| Record Nr. | UNINA-9910132160003321 |
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| Weinheim an der Bergstrasse, Germany : , : Wiley-VCH, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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