Some Recent Advances in Density Matrix Theory

DOI10.1103/RevModPhys.32.335zbMath0092.23201MaRDI QIDQ3268238

Roy McWeeny

Publication date: 1960

Published in: Reviews of Modern Physics (Search for Journal in Brave)

zbMATH Keywords

mechanics of particles and systems

Related Items (37)

Density matrices in \(O(N)\) electronic structure calculations: theory and applications ⋮ Implicit purification for temperature-dependent density matrices ⋮ Localized density matrix minimization and linear-scaling algorithms ⋮ Charge-conserving electron density averaging for a set of nuclear configurations ⋮ Simple one-electron invariants of molecular chirality ⋮ Relation between the range of an elementary 3-particle 2-body operator and the convex structure of the set of fermion 3-representable 2-density operators ⋮ Hyperuniform states of matter ⋮ On the computation of large-scale self-consistent-field iterations ⋮ A fixed-point method for approximate projection onto the positive semidefinite cone ⋮ The \(N\)-representability problem, the pseudo-spectral decomposition of antisymmetric 1-body operators, and collective behaviour ⋮ Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP ⋮ Reduction of the N-Particle Variational Problem ⋮ A Mathematical and Computational Proposal for the Development of Tight-Binding Order-N Density Matrix Methodology ⋮ Inexact restoration method for minimization problems arising in electronic structure calculations ⋮ Massively parallel sparse matrix function calculations with NTPoly ⋮ Quantum coherence dynamics of spin pairs in many-spin cluster ⋮ Eigenvalues of Density Matrices ⋮ Alternant Orbitals in Crystals ⋮ Analytical Methods in Hartree-Fock Self-Consistent Field Theory ⋮ Derivation of orthogonal many-electron group orbitals and the effect of small external perturbation on a system consisting of loosely coupled electron groups ⋮ Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators ⋮ Configuration interaction for wave functions built up from orthogonal two-electron orbitals ⋮ The Physical Nature of the Chemical Bond ⋮ Searching for new conditions for fermion \(N\)-representability ⋮ The education of Walter Kohn and the creation of density functional theory ⋮ Geometric measure of indistinguishability for groups of identical particles ⋮ Higher order, generalized, Schmidt decompositions for indistinguishable, overlapping particles ⋮ On the Calculations of Real Wave Functions In Natural Form for Two-Electron Systems ⋮ Electron correlation studies by means of local-scaling transformations and electron-pair density functions ⋮ Stability of Hartree-Fock States ⋮ Order-\(N\) methodologies and their applications ⋮ Numerical methods for Kohn–Sham density functional theory ⋮ Point processes in arbitrary dimension from fermionic gases, random matrix theory, and number theory ⋮ The convex structure of the cone of \(N\)-fermion positive-semidefinite 1-particle operators ⋮ Fast spectral projection algorithms for density-matrix computations ⋮ Sharp Estimation of Convergence Rate for Self-Consistent Field Iteration to Solve Eigenvector-Dependent Nonlinear Eigenvalue Problems ⋮ Total-energy calculations on a real space grid with localized functions and a plane-wave basis.

Cites Work

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• Foundations of Statistical Mechanics
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• The electronic states of composite systems
• Hartree-Fock Theory with Nonorthogonal Basis Functions
• Les problèmes de perturbations et les champs self-consistents
• Molecular Energy Levels and Valence Bonds
• On the Constitution of Metallic Sodium
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• Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
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• Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
• Correlation Energy of an Electron Gas at High Density

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