International Journal of Theoretical Physics, ISSN 0020-7748, 8/2018, Volume 57, Issue 8, pp. 2426 - 2436

We investigate entanglement and separability criteria of multipartite (n-partite) state by examining ranks of its reduced density matrices. Firstly, we...

Completely entanglement multipartite state | Completely separable multipartite state | Theoretical, Mathematical and Computational Physics | Compound multipartite state | Quantum Physics | Physics, general | Reduced density matrices | Physics | Elementary Particles, Quantum Field Theory | PHYSICS, MULTIDISCIPLINARY | THEOREM | STATE | TELEPORTATION | PODOLSKY-ROSEN CHANNELS | Specific gravity

Completely entanglement multipartite state | Completely separable multipartite state | Theoretical, Mathematical and Computational Physics | Compound multipartite state | Quantum Physics | Physics, general | Reduced density matrices | Physics | Elementary Particles, Quantum Field Theory | PHYSICS, MULTIDISCIPLINARY | THEOREM | STATE | TELEPORTATION | PODOLSKY-ROSEN CHANNELS | Specific gravity

Journal Article

International Journal of Modern Physics C, ISSN 0129-1831, 01/2017, Volume 28, Issue 1, p. 1750005

Taking partial traces (PTrs) for computing reduced density matrices, or related functions, is a ubiquitous procedure in the quantum mechanics of composite...

Gell Mann matrices | Bloch parametrization | composite systems | Quantum mechanics | reduced density matrix | partial trace | DECOHERENCE | RENORMALIZATION-GROUP | STATES | OPERATIONS | ENTANGLEMENT | DISCORD | SIMULATION | PHYSICS, MATHEMATICAL | QUBIT QUANTUM-SYSTEMS | MONTE-CARLO | FUNCTIONAL THEORY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | Specific gravity

Gell Mann matrices | Bloch parametrization | composite systems | Quantum mechanics | reduced density matrix | partial trace | DECOHERENCE | RENORMALIZATION-GROUP | STATES | OPERATIONS | ENTANGLEMENT | DISCORD | SIMULATION | PHYSICS, MATHEMATICAL | QUBIT QUANTUM-SYSTEMS | MONTE-CARLO | FUNCTIONAL THEORY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | Specific gravity

Journal Article

Journal of Physics A: Mathematical and Theoretical, ISSN 1751-8113, 06/2017, Volume 50, Issue 29, p. 295002

A mixture of two kinds of identical bosons, species 1 with N-1 bosons of mass m(1) and species 2 with N-2 bosons of mass m(2), held in a harmonic potential of...

Bosonic mixtures | solvable model | Bose-Einstein condensation | reduced density matrices | SYSTEM | PARTICLES | PHYSICS, MULTIDISCIPLINARY | PHYSICS, MATHEMATICAL

Bosonic mixtures | solvable model | Bose-Einstein condensation | reduced density matrices | SYSTEM | PARTICLES | PHYSICS, MULTIDISCIPLINARY | PHYSICS, MATHEMATICAL

Journal Article

Acta Crystallographica Section A, ISSN 2053-2733, 01/2020, Volume 76, Issue 1, pp. 1 - 6

Constructing a quantum description of crystals from scattering experiments is of great significance to explain their macroscopic properties and to evaluate the...

semidefinite programming | Compton diffusion | X‐ray diffraction | one‐electron reduced density matrix | POLARIZED NEUTRON | one-electron reduced density matrix | RECONSTRUCTION | X-ray diffraction | CRYSTALLOGRAPHY | MODEL | CHEMISTRY, MULTIDISCIPLINARY | POSITION | COMPTON PROFILE | X-RAY | ATOMS | MOMENTUM DENSITY | Semidefinite programming | Mathematical analysis | Crystals | Mathematical models | Density | Matrix methods | Electrons | Dry ice | Mathematical programming

semidefinite programming | Compton diffusion | X‐ray diffraction | one‐electron reduced density matrix | POLARIZED NEUTRON | one-electron reduced density matrix | RECONSTRUCTION | X-ray diffraction | CRYSTALLOGRAPHY | MODEL | CHEMISTRY, MULTIDISCIPLINARY | POSITION | COMPTON PROFILE | X-RAY | ATOMS | MOMENTUM DENSITY | Semidefinite programming | Mathematical analysis | Crystals | Mathematical models | Density | Matrix methods | Electrons | Dry ice | Mathematical programming

Journal Article

Topics in Current Chemistry, ISSN 0340-1022, 2016, Volume 368, pp. 125 - 184

Recent advances in reduced density matrix functional theory (RDMFT) and linear response time-dependent reduced density matrix functional theory (TD-RDMFT) are...

Electron correlation | Density matrix functional | Time-dependent density matrix functional | Reduced density matrix | Density matrix functional theory | KOHN-SHAM | CHEMISTRY, PHYSICAL | NATURAL SPIN-ORBITALS | EXCITED-STATES | EXCITATION-ENERGIES | IONIZATION-POTENTIALS | SPECTROSCOPY | 2-ELECTRON CUMULANT | ENERGY FUNCTIONALS | N-REPRESENTABILITY | KOOPMANS THEOREM

Electron correlation | Density matrix functional | Time-dependent density matrix functional | Reduced density matrix | Density matrix functional theory | KOHN-SHAM | CHEMISTRY, PHYSICAL | NATURAL SPIN-ORBITALS | EXCITED-STATES | EXCITATION-ENERGIES | IONIZATION-POTENTIALS | SPECTROSCOPY | 2-ELECTRON CUMULANT | ENERGY FUNCTIONALS | N-REPRESENTABILITY | KOOPMANS THEOREM

Journal Article

Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2016, Volume 135, Issue 3, pp. 1 - 8

Properties of the non-Born–Oppenheimer two-matrix are examined for four-particle systems of the Coulomb–Hooke and Moshinsky types. We obtain for both these...

Theoretical and Computational Chemistry | Chemistry | Two-matrix | Physical Chemistry | Few body systems | Atomic/Molecular Structure and Spectra | Density functional theory | Inorganic Chemistry | Reduced density matrix | Organic Chemistry | STATES | APPROXIMATION | CHEMISTRY, PHYSICAL | FUNCTIONAL THEORY | WAVE-FUNCTIONS | DYNAMICS | MOLECULAR-ORBITAL THEORY | QUANTUM-MECHANICS | EQUATION | BREAKDOWN | Density functionals | Analysis

Theoretical and Computational Chemistry | Chemistry | Two-matrix | Physical Chemistry | Few body systems | Atomic/Molecular Structure and Spectra | Density functional theory | Inorganic Chemistry | Reduced density matrix | Organic Chemistry | STATES | APPROXIMATION | CHEMISTRY, PHYSICAL | FUNCTIONAL THEORY | WAVE-FUNCTIONS | DYNAMICS | MOLECULAR-ORBITAL THEORY | QUANTUM-MECHANICS | EQUATION | BREAKDOWN | Density functionals | Analysis

Journal Article

International Journal of Quantum Chemistry, ISSN 0020-7608, 03/2020, Volume 120, Issue 5, pp. e26110 - n/a

In this contribution, we review in a rigorous, yet comprehensive fashion the assessment of the one‐body reduced density matrices derived from the most used...

reduced density matrix theory | equation‐of‐motion formalism | molecular excited states | PHYSICAL-PROPERTIES | equation-of-motion formalism | QUANTUM SCIENCE & TECHNOLOGY | DEPENDENT HARTREE-FOCK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | WAVE-FUNCTION ANALYSIS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | COUPLED-CLUSTER SINGLES | EXCITATION-ENERGIES | ELECTRON QUANTUM-MECHANICS | FUNCTIONAL RESPONSE THEORY | CHARGE-TRANSFER | TD-DFT | Physics - Chemical Physics | or physical chemistry | Chemical Sciences | Theoretical and

reduced density matrix theory | equation‐of‐motion formalism | molecular excited states | PHYSICAL-PROPERTIES | equation-of-motion formalism | QUANTUM SCIENCE & TECHNOLOGY | DEPENDENT HARTREE-FOCK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | WAVE-FUNCTION ANALYSIS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | COUPLED-CLUSTER SINGLES | EXCITATION-ENERGIES | ELECTRON QUANTUM-MECHANICS | FUNCTIONAL RESPONSE THEORY | CHARGE-TRANSFER | TD-DFT | Physics - Chemical Physics | or physical chemistry | Chemical Sciences | Theoretical and

Journal Article

Molecular Physics, ISSN 0026-8976, 07/2019, Volume 117, Issue 13, pp. 1682 - 1693

The use of one- and two-mode reduced-density matrices (RDM), and , respectively, and in particular the use of their diagonal elements, and , is suggested for...

vibrational assignment | quantum numbers | Wave-function analysis | one- and two-mode reduced-density matrices | Anharmonicity | Wave functions | Quantum numbers | Vibrational states | Computation | Density

vibrational assignment | quantum numbers | Wave-function analysis | one- and two-mode reduced-density matrices | Anharmonicity | Wave functions | Quantum numbers | Vibrational states | Computation | Density

Journal Article

International Journal of Quantum Chemistry, ISSN 0020-7608, 01/2018, Volume 118, Issue 1, pp. e25462 - n/a

Random phase approximation (RPA) electron correlation methods have gained in popularity in the recent years. A number of RPA correlation energy variants...

electron correlation energy | adiabatic connection formula | random phase approximation | reduced density matrices | DIAGONAL LAGRANGE MULTIPLIERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EQUATIONS | CHEMISTRY, PHYSICAL | MOLECULES | ELECTRON INTERACTIONS | FUNCTIONAL THEORY | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | COLLECTIVE DESCRIPTION | PRODUCT | CHEMISTRY | EXCHANGE | Specific gravity

electron correlation energy | adiabatic connection formula | random phase approximation | reduced density matrices | DIAGONAL LAGRANGE MULTIPLIERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EQUATIONS | CHEMISTRY, PHYSICAL | MOLECULES | ELECTRON INTERACTIONS | FUNCTIONAL THEORY | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | COLLECTIVE DESCRIPTION | PRODUCT | CHEMISTRY | EXCHANGE | Specific gravity

Journal Article

Journal of Physics A: Mathematical and Theoretical, ISSN 1751-8113, 10/2014, Volume 47, Issue 41, pp. 415305 - 10

For states of quantum systems of N particles with harmonic interactions we prove that each reduced density matrix rho obeys a duality condition. This condition...

occupation numbers | duality | harmonic interaction | reduced density matrices | PHYSICS, MULTIDISCIPLINARY | QUANTUM STATES | PHYSICS, MATHEMATICAL | N-REPRESENTABILITY | Harmonics | Matrices (mathematics) | Mathematical analysis | Eigenvalues | Mathematical models | Inverse | Entropy | Density

occupation numbers | duality | harmonic interaction | reduced density matrices | PHYSICS, MULTIDISCIPLINARY | QUANTUM STATES | PHYSICS, MATHEMATICAL | N-REPRESENTABILITY | Harmonics | Matrices (mathematics) | Mathematical analysis | Eigenvalues | Mathematical models | Inverse | Entropy | Density

Journal Article

中国科学：物理学、力学、天文学英文版, ISSN 1674-7348, 2017, Volume 60, Issue 2, pp. 9 - 17

The reduced density matrices of a many-body quantum system form a convex set, whose three-dimensional projection is convex in R3. The boundary of may exhibit...

产品 | 几何形状 | 数值范围 | 量子多体系统 | 哈密顿系统 | 对称破缺 | 约化密度矩阵 | 直纹曲面 | quantum tomography | numerical range | oloid | Classical and Continuum Physics | Physics, general | ruled surface | quantum information | Physics | Astronomy, Observations and Techniques | reduced density matrices | PHYSICS, MULTIDISCIPLINARY | QUANTUM CONTROL | Atoms | Resveratrol

产品 | 几何形状 | 数值范围 | 量子多体系统 | 哈密顿系统 | 对称破缺 | 约化密度矩阵 | 直纹曲面 | quantum tomography | numerical range | oloid | Classical and Continuum Physics | Physics, general | ruled surface | quantum information | Physics | Astronomy, Observations and Techniques | reduced density matrices | PHYSICS, MULTIDISCIPLINARY | QUANTUM CONTROL | Atoms | Resveratrol

Journal Article

Reports on Mathematical Physics, ISSN 0034-4877, 06/2019, Volume 83, Issue 3, pp. 273 - 292

Let V = ⊗Nk=1Vk be an N-particle Hilbert space, whose individual single-particle space is the one with spin j and dimension d = 2j + 1. Let V(w) be the...

perfect invariant tensors | constant weight subspace | reduced density matrix | PHYSICS, MATHEMATICAL | QUANTUM | ENTANGLEMENT | Computer science | Error-correcting codes | Atoms | Specific gravity

perfect invariant tensors | constant weight subspace | reduced density matrix | PHYSICS, MATHEMATICAL | QUANTUM | ENTANGLEMENT | Computer science | Error-correcting codes | Atoms | Specific gravity

Journal Article

Computational and Theoretical Chemistry, ISSN 2210-271X, 02/2015, Volume 1053, pp. 173 - 179

[Display omitted] •The 3c-2e bonding is associated with positive values of 3c-ESI irrespective of the method used.•Single-determinant calculations yield...

Three-center electron sharing indices (3c-ESI) | Three-center bonding | Average number of three particles (3-AN) | Three-center two-electron (3c-2e) bonds | Three-center four-electron (3c-4e) bonds | Third-order reduced density matrix (3-RDM) | ELECTRON-PAIRING ANALYSIS | LOCALIZATION | IN-MOLECULES THEORY | CONTRACTED SCHRODINGER | CHEMISTRY, PHYSICAL | DELOCALIZATION INDEXES | HARTREE-FOCK | POPULATION ANALYSIS | AIM THEORY | ATOMS | APPROXIMATE SOLUTION

Three-center electron sharing indices (3c-ESI) | Three-center bonding | Average number of three particles (3-AN) | Three-center two-electron (3c-2e) bonds | Three-center four-electron (3c-4e) bonds | Third-order reduced density matrix (3-RDM) | ELECTRON-PAIRING ANALYSIS | LOCALIZATION | IN-MOLECULES THEORY | CONTRACTED SCHRODINGER | CHEMISTRY, PHYSICAL | DELOCALIZATION INDEXES | HARTREE-FOCK | POPULATION ANALYSIS | AIM THEORY | ATOMS | APPROXIMATE SOLUTION

Journal Article

Computational and Theoretical Chemistry, ISSN 2210-271X, 01/2013, Volume 1003, pp. 71 - 78

[Display omitted] ► Reduced density matrices and cumulants are obtained for multi-determinant wavefunctions. ► Bonding indices may be hierarchically defined...

Cumulant densities | Chemical bonding | Quantum theory of atoms in molecules | Reduced density matrices | CORRELATED LEVEL | AIM | CHEMISTRY, PHYSICAL | INTERACTING QUANTUM ATOMS | DELOCALIZATION INDEXES | HARTREE-FOCK | AROMATICITY INDEXES | ENERGY DECOMPOSITION SCHEME | ELECTRON LOCALIZATION FUNCTION | AVERAGED FERMI HOLES | PAIR | Quantum theory | Chemical properties

Cumulant densities | Chemical bonding | Quantum theory of atoms in molecules | Reduced density matrices | CORRELATED LEVEL | AIM | CHEMISTRY, PHYSICAL | INTERACTING QUANTUM ATOMS | DELOCALIZATION INDEXES | HARTREE-FOCK | AROMATICITY INDEXES | ENERGY DECOMPOSITION SCHEME | ELECTRON LOCALIZATION FUNCTION | AVERAGED FERMI HOLES | PAIR | Quantum theory | Chemical properties

Journal Article

中国科学：物理学、力学、天文学英文版, ISSN 1674-7348, 2017, Volume 60, Issue 2, pp. 1 - 8

The reduced density matrices （RDMs） of many-body quantum states form a convex set. The boundary of low dimensional projections of this convex set may exhibit...

矩阵几何 | 直纹面 | 物理 | 起源 | 对称性 | 约化密度矩阵 | Ising模型 | 玻色系统 | Classical and Continuum Physics | bosonic system | geometry | Physics, general | ruled surfaces | Physics | Astronomy, Observations and Techniques | reduced density matrices | PHYSICS, MULTIDISCIPLINARY | Atoms | Analysis | Resveratrol | Physics - Quantum Physics

矩阵几何 | 直纹面 | 物理 | 起源 | 对称性 | 约化密度矩阵 | Ising模型 | 玻色系统 | Classical and Continuum Physics | bosonic system | geometry | Physics, general | ruled surfaces | Physics | Astronomy, Observations and Techniques | reduced density matrices | PHYSICS, MULTIDISCIPLINARY | Atoms | Analysis | Resveratrol | Physics - Quantum Physics

Journal Article

International Journal of Quantum Chemistry, ISSN 0020-7608, 1998, Volume 70, Issue 4‐5, pp. 557 - 570

Through the 3,5‐contracted Schrödinger equation (3,5‐CSchE) quantum energies and 3‐particle reduced density matrices (3‐RDMs) are determined directly without...

cumulants | N‐representability | electron correlation | reduced density matrices | particle‐hole duality | N-representability | Electron correlation | Particle-hole duality | Reduced density matrices | Cumulants | EIGENVALUES | particle-hole duality | EIGENVECTORS | TERMS | LOWER-ORDER | CHEMISTRY, PHYSICAL | SYSTEMS

cumulants | N‐representability | electron correlation | reduced density matrices | particle‐hole duality | N-representability | Electron correlation | Particle-hole duality | Reduced density matrices | Cumulants | EIGENVALUES | particle-hole duality | EIGENVECTORS | TERMS | LOWER-ORDER | CHEMISTRY, PHYSICAL | SYSTEMS

Journal Article

International Journal of Quantum Chemistry, ISSN 0020-7608, 07/2013, Volume 113, Issue 13, pp. 1775 - 1786

The usual one‐electron populations in atomic orbitals of closed shell systems are split into unpaired and paired at the (spin‐dependent) second‐order reduced...

Coulomb correlation | electron holes | valence bond | unpaired electrons | Fermi (exchange) correlation | reduced density matrices | DETERMINANT WAVE-FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HIGHER-ORDER DENSITIES | 3-ELECTRON 2-CENTER | CYCLOIMMONIUM YLIDES | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | TOPOLOGICAL POPULATION ANALYSIS | CHEMICAL-BONDS | NATURAL RESONANCE THEORY | ATOMIC VALENCE INDEXES | LOCAL SPIN | HYPERVALENT MOLECULES | Knowledge | Analysis | Electrons

Coulomb correlation | electron holes | valence bond | unpaired electrons | Fermi (exchange) correlation | reduced density matrices | DETERMINANT WAVE-FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HIGHER-ORDER DENSITIES | 3-ELECTRON 2-CENTER | CYCLOIMMONIUM YLIDES | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | TOPOLOGICAL POPULATION ANALYSIS | CHEMICAL-BONDS | NATURAL RESONANCE THEORY | ATOMIC VALENCE INDEXES | LOCAL SPIN | HYPERVALENT MOLECULES | Knowledge | Analysis | Electrons

Journal Article