Density Matrices and Density Functionals: Proceedings of the A. John Coleman SymposiumR.M. Erdahl, Vedene H. Smith Jr. Springer Science & Business Media, 2012/12/06 - 722 ページ THE COLEMAN SYMPOSIUM This collection of papers is dedicated to Albert John Coleman for his enthusiastic devotion to teaching and research and his many scientific accomplishments. John was born in Toronto on May 20, 1918 and 21 years later graduated from the University of Toronto in mathematics. Along the way he teamed up with Irving Kaplansky and Nathan Mendelson to win the first William Lowell Putnam Mathematical Competition in 1938. He earned his M.A. at Princeton in 1942 and then his Ph.D. at Toronto in 1943 in relativistic quantum mechanics under the direction of Leopold Infeld. During this period he was secretary of the Student Christian Movement in Toronto. Later, in 1945, he became traveling secretary of the World's Student Christian Federation in Geneva and in this capacity visited some 100 universities in 20 countries in the next four years. He spent the 50's as a member of the faculty at the University of Toronto and for 20 years, starting in 1960, he served as Dupuis Professor of Mathematics and Head of the Department at Queen's University. Since 1983 he has been Professor Emeritus at Queen's. |
目次
| 5 | |
| 21 | |
Representability Conditions | 51 |
On the Diagonal NRepresentability Problem | 75 |
Fermion NRepresentability Conditions Generated by | 89 |
The Unitarily Invariant Decomposition of Hermitian Operators | 114 |
Building Up NElectron States with Symplectic Symmetry | 141 |
51 | 147 |
The Physics Underlying the LangrethMehl Scheme | 374 |
Understanding Energy Differences in Density Functional Theory | 391 |
Density Functional Calculations of Molecular Bond Energies | 443 |
NonLocal Effects on Atomic and Molecular Correlation | 456 |
An Evaluation of Local Electron Correlation Corrections | 467 |
Correlation Energy Functionals of OneMatrices | 478 |
CONTENTS vii | 499 |
Local | 517 |
77 | 159 |
Time Dependent Antisymmetrized Geminal Power Theory | 166 |
Griffiths Inequalities for Fermion Systems | 193 |
Entropy of Reduced Density Matrices | 213 |
A Lower Bound to the Ground State Energy of a Boson System | 230 |
Reduced Density Operators Their Related von Neumann Density | 249 |
Theory and Practice of the SpinAdapted Reduced | 275 |
Variational Principle with BuiltIn Pure State | 289 |
Wigner Distributions as Representations of the Density Matrix | 305 |
InterRelationships Between Various Representations | 327 |
Current Problems in Density Functional Theory 339 | 338 |
The Interface Between Reduced Density Matrices | 359 |
A Functional of the TwoParticle Density Matrix for | 545 |
The Exact Schrödinger Equation for the Electron Density | 583 |
Adiabatic Separation Broken Symmetries and Geometry | 597 |
Asymptotic Results for Density Matrices and Electron | 612 |
An Algorithm for Calculating Isoelectronic Changes | 629 |
Atoms and Ions in the Limit of Large Nuclear Charge 643 | 642 |
Improved ThomasFermi Theory for Atoms | 663 |
A Bond Energy from Quantum Mechanics | 677 |
Measured Electron Densities and Band Structure Calculations | 693 |
Xray Orthonormal Orbital Model for Crystallography | 707 |
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1-matrix AD(r approximation atomic basis set bond energies calculations charge density coefficients contribution coordinates correlation energy corresponding Coulomb defined density functional theory density matrix density operator diagonal eigenvalues electron density elements energy functional Erdahl and V. H. exact exchange-correlation expansion experimental expression factor fermion Fock given gradient Hamiltonian Hartree Hartree-Fock inequalities integral interaction intracule ionization kinetic energy Kohn Langreth linear Math Matrices and Density method molecular molecules momentum N-electron N-representability nuclear nuclei obtained orbitals orthonormal pair particle Phys Physics potential problem properties Quantum Chem Quantum Chemistry quantum mechanical reduced density matrices reduced density operator representation Schrödinger equation Slater determinant spin density structure symmetry theorem V. H. Smith values variational vector virial theorem wave function wavefunction zero