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Asymptotic techniques for atomic waveguide calculations [[electronic resource] /] / William M. Golding
| Asymptotic techniques for atomic waveguide calculations [[electronic resource] /] / William M. Golding |
| Autore | Golding William M |
| Pubbl/distr/stampa | Adelphi, MD : , : Army Research Laboratory, , [2010] |
| Descrizione fisica | 1 online resource (iv, 18 pages) : color illustrations |
| Collana | ARL-TR |
| Soggetto topico |
Atomic orbitals
Asymptotic expansions |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910699910503321 |
Golding William M
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| Adelphi, MD : , : Army Research Laboratory, , [2010] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 | ||
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A unitary calculus for electronic orbitals / W.G. Harter and C.W. Patterson
| A unitary calculus for electronic orbitals / W.G. Harter and C.W. Patterson |
| Autore | Harter, W.G. |
| Pubbl/distr/stampa | Berlin : Springer-Verlag, 1976 |
| Descrizione fisica | xii, 144 p. ; 25 cm |
| Altri autori (Persone) | Patterson, C.W. |
| Collana | Lecture notes in physics / edited by J. Ehlers...[et al.] ; 49 |
| Soggetto topico | Atomic orbitals |
| ISBN | 3540076999 |
| Classificazione |
53(06)
53.5.23 539.7'2112 QC793.5.E624 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991001318919707536 |
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Harter, W.G.
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| Berlin : Springer-Verlag, 1976 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
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