Physical Review Letters, ISSN 0031-9007, 06/2012, Volume 108, Issue 26, p. 263002

We present a constructive solution to the N-representability problem: a full characterization of the conditions for constraining the two-electron reduced...

NONCOMMUTATIVE POLYNOMIALS | REDUCTION | PHYSICS, MULTIDISCIPLINARY | ELECTRON CORRELATION | GEOMETRY | Physics - Quantum Physics

NONCOMMUTATIVE POLYNOMIALS | REDUCTION | PHYSICS, MULTIDISCIPLINARY | ELECTRON CORRELATION | GEOMETRY | Physics - Quantum Physics

Journal Article

Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 244 - 262

REPRESENTABILITY | HERMITIAN CONTRACTED SCHRODINGER | POTENTIAL-ENERGY SURFACES | LOWER-ORDER | CUMULANT EXPANSION | ATOMS | STATE | GEOMETRY OPTIMIZATION | APPROXIMATE SOLUTION | EQUATION | CHEMISTRY, MULTIDISCIPLINARY | Quantum chemistry | Analysis | Chemical bonds | Dissociation | Research | Electron spin | Excited state chemistry

Journal Article

Physical Review Letters, ISSN 0031-9007, 10/2016, Volume 117, Issue 15, p. 153001

A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of...

SYSTEMS | REPRESENTABILITY | MODEL | PHYSICS, MULTIDISCIPLINARY | PROGRAMMING ALGORITHM | Cadmium | Mathematical analysis | Dimers | Wave functions | Matrix theory | Computational efficiency | Density | Nuclear physics

SYSTEMS | REPRESENTABILITY | MODEL | PHYSICS, MULTIDISCIPLINARY | PROGRAMMING ALGORITHM | Cadmium | Mathematical analysis | Dimers | Wave functions | Matrix theory | Computational efficiency | Density | Nuclear physics

Journal Article

04/2007, Advances in Chemical Physics Ser., ISBN 9780470106600, Volume 294

Annotation An up-to-date account of this cutting-edge research in a consistent and understandable framework, of special interest to experts in other areas of...

Web Resource

2007, Advances in chemical physics, ISBN 0471790567, Volume 134

Web Resource

Physical Review Letters, ISSN 0031-9007, 02/2011, Volume 106, Issue 8, p. 083001

The energy of a many-electron quantum system can be approximated by a constrained optimization of the two-electron reduced density matrix (2-RDM) that is...

REDUCED DENSITY-MATRICES | REPRESENTABILITY | PHYSICS, MULTIDISCIPLINARY | ALGORITHM

REDUCED DENSITY-MATRICES | REPRESENTABILITY | PHYSICS, MULTIDISCIPLINARY | ALGORITHM

Journal Article

Physical Review Letters, ISSN 0031-9007, 2006, Volume 97, Issue 14, p. 143002

Two-electron reduced density matrices (2-RDMs) of many-electron molecules are directly determined without calculation of their wave functions by solving the...

SYSTEMS | WAVE-FUNCTIONS | IRREDUCIBLE BRILLOUIN CONDITIONS | PHYSICS, MULTIDISCIPLINARY

SYSTEMS | WAVE-FUNCTIONS | IRREDUCIBLE BRILLOUIN CONDITIONS | PHYSICS, MULTIDISCIPLINARY

Journal Article

Physical Review Letters, ISSN 0031-9007, 11/2004, Volume 93, Issue 21, p. 213001

Determining the energy and properties of an N-electron molecule through a two-electron variational optimization has been a dream for more than half a century....

SPACE | REDUCED DENSITY-MATRICES | PERTURBATION-THEORY | VARIATIONAL METHOD | N-2 | PHYSICS, MULTIDISCIPLINARY | POTENTIAL-ENERGY SURFACES | ALGORITHM | CONTRACTED SCHRODINGER-EQUATION | SYSTEMS | ELECTRON CORRELATION

SPACE | REDUCED DENSITY-MATRICES | PERTURBATION-THEORY | VARIATIONAL METHOD | N-2 | PHYSICS, MULTIDISCIPLINARY | POTENTIAL-ENERGY SURFACES | ALGORITHM | CONTRACTED SCHRODINGER-EQUATION | SYSTEMS | ELECTRON CORRELATION

Journal Article

Journal of Physical Chemistry A, ISSN 1089-5639, 12/2007, Volume 111, Issue 49, pp. 12635 - 12640

Journal Article

Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 09/2005, Volume 72, Issue 3

Journal Article

Physical Review Letters, ISSN 0031-9007, 12/2008, Volume 101, Issue 25, p. 253002

Parametrization of a molecular two-electron reduced density matrix (2-RDM) enables energies and properties to be directly computed at a highly efficient...

PHYSICS, MULTIDISCIPLINARY | CONTRACTED SCHRODINGER-EQUATION | REPRESENTABILITY

PHYSICS, MULTIDISCIPLINARY | CONTRACTED SCHRODINGER-EQUATION | REPRESENTABILITY

Journal Article

Physical Review Letters, ISSN 0031-9007, 06/2012, Volume 108, Issue 26

Journal Article

Physical Review A, ISSN 1050-2947, 06/2012, Volume 85, Issue 6

Journal Article

Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, p. 244

An investigation into how two-electron reduced density matrix (RDM) and electron correlation in quantum chemistry and physics are calculated is presented,...

Molecular chemistry | Quantum physics | Electrons

Molecular chemistry | Quantum physics | Electrons

Journal Article

Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 06/2010, Volume 81, Issue 6

An improved parametrization of the two-electron reduced density matrix (2-RDM) [D.A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)] was recently shown to...

BASIS SETS | MOLECULAR-ORBITAL METHODS | RECONSTRUCTION | EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DETERMINING QUANTUM ENERGIES | LOWER-ORDER | CONTRACTED SCHRODINGER-EQUATION | ATOMS | APPROXIMATE SOLUTION | OPTICS | N-REPRESENTABILITY | OXYGEN COMPOUNDS | ELECTRONS | HYDROGEN COMPOUNDS | ISOMERIZATION | LENGTH | BOND LENGTHS | FERMIONS | FLUORINE COMPOUNDS | FUNCTIONS | CARBON MONOXIDE | HYDROCYANIC ACID | DENSITY MATRIX | MOLECULES | WAVE FUNCTIONS | DIMENSIONS | LEPTONS | CONFIGURATION INTERACTION | HYDROFLUORIC ACID | CHEMICAL REACTIONS | CARBON COMPOUNDS | VALENCE | EXCITATION | CARBON OXIDES | ATOMIC AND MOLECULAR PHYSICS | ENERGY-LEVEL TRANSITIONS | ELEMENTARY PARTICLES | CHALCOGENIDES | INORGANIC ACIDS | INORGANIC COMPOUNDS | MATRICES | ISOMERS | HALOGEN COMPOUNDS | OXIDES | FUNCTIONALS

BASIS SETS | MOLECULAR-ORBITAL METHODS | RECONSTRUCTION | EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DETERMINING QUANTUM ENERGIES | LOWER-ORDER | CONTRACTED SCHRODINGER-EQUATION | ATOMS | APPROXIMATE SOLUTION | OPTICS | N-REPRESENTABILITY | OXYGEN COMPOUNDS | ELECTRONS | HYDROGEN COMPOUNDS | ISOMERIZATION | LENGTH | BOND LENGTHS | FERMIONS | FLUORINE COMPOUNDS | FUNCTIONS | CARBON MONOXIDE | HYDROCYANIC ACID | DENSITY MATRIX | MOLECULES | WAVE FUNCTIONS | DIMENSIONS | LEPTONS | CONFIGURATION INTERACTION | HYDROFLUORIC ACID | CHEMICAL REACTIONS | CARBON COMPOUNDS | VALENCE | EXCITATION | CARBON OXIDES | ATOMIC AND MOLECULAR PHYSICS | ENERGY-LEVEL TRANSITIONS | ELEMENTARY PARTICLES | CHALCOGENIDES | INORGANIC ACIDS | INORGANIC COMPOUNDS | MATRICES | ISOMERS | HALOGEN COMPOUNDS | OXIDES | FUNCTIONALS

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 05/2011, Volume 134, Issue 17

Journal Article

Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 2006, Volume 74, Issue 3

Molecular two-electron reduced density matrices (2-RDMs) are computed variationally without the many-electron wave function by constraining the 2-RDM with a...

WAVE-FUNCTIONS | PERFORMANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DETERMINING QUANTUM ENERGIES | CHEMISTRY | CONTRACTED SCHRODINGER-EQUATION | SYSTEMS | CONVERGENCE | APPROXIMATE SOLUTION | OPTICS | PROGRAMMING ALGORITHM | SURFACES | DISTANCE | DISTRIBUTION | ELECTRONS | MANY-BODY PROBLEM | ATOMIC AND MOLECULAR PHYSICS | ALGORITHMS | VARIATIONAL METHODS | DENSITY MATRIX | MOLECULES | WAVE FUNCTIONS | CONFIGURATION INTERACTION | PROBABILITY | EQUILIBRIUM | NITROGEN | MOLECULAR STRUCTURE | GROUND STATES | GEOMETRY

WAVE-FUNCTIONS | PERFORMANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DETERMINING QUANTUM ENERGIES | CHEMISTRY | CONTRACTED SCHRODINGER-EQUATION | SYSTEMS | CONVERGENCE | APPROXIMATE SOLUTION | OPTICS | PROGRAMMING ALGORITHM | SURFACES | DISTANCE | DISTRIBUTION | ELECTRONS | MANY-BODY PROBLEM | ATOMIC AND MOLECULAR PHYSICS | ALGORITHMS | VARIATIONAL METHODS | DENSITY MATRIX | MOLECULES | WAVE FUNCTIONS | CONFIGURATION INTERACTION | PROBABILITY | EQUILIBRIUM | NITROGEN | MOLECULAR STRUCTURE | GROUND STATES | GEOMETRY

Journal Article

Accounts of Chemical Research, ISSN 0001-4842, 03/2006, Volume 39, Issue 3, pp. 207 - 215

For 50 years, progress toward the direct calculation of the ground-state two-electron reduced density matrix (2-RDM) was stymied from an inability to constrain...

N-ELECTRON SYSTEMS | VARIATIONAL METHOD | REPRESENTABILITY | IRREDUCIBLE BRILLOUIN CONDITIONS | RECONSTRUCTION | CONTRACTED SCHRODINGER-EQUATION | CUMULANT EXPANSION | APPROXIMATE SOLUTION | ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | PROGRAMMING ALGORITHM | Schrodinger equation | Chemical properties | Quantum chemistry | Structure | Analysis | Electrons

N-ELECTRON SYSTEMS | VARIATIONAL METHOD | REPRESENTABILITY | IRREDUCIBLE BRILLOUIN CONDITIONS | RECONSTRUCTION | CONTRACTED SCHRODINGER-EQUATION | CUMULANT EXPANSION | APPROXIMATE SOLUTION | ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | PROGRAMMING ALGORITHM | Schrodinger equation | Chemical properties | Quantum chemistry | Structure | Analysis | Electrons

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 02/2018, Volume 148, Issue 5, p. 054106

Electron occupations that arise from pure quantum states are restricted by a stringent set of conditions that are said to generalize the Pauli exclusion...

COMPLEX | ELECTRONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FULL CONFIGURATION-INTERACTION | QUANTUM-MECHANICS | FERMION DENSITY-MATRICES | N-REPRESENTABILITY | Occupation | Boron | Orbitals | Sparsity | Upper bounds | Energy conservation | Pauli exclusion principle | Configuration interaction | Representations | Isoelectronic sequence | Electrons

COMPLEX | ELECTRONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FULL CONFIGURATION-INTERACTION | QUANTUM-MECHANICS | FERMION DENSITY-MATRICES | N-REPRESENTABILITY | Occupation | Boron | Orbitals | Sparsity | Upper bounds | Energy conservation | Pauli exclusion principle | Configuration interaction | Representations | Isoelectronic sequence | Electrons

Journal Article

Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 02/2007, Volume 75, Issue 2

A recent advance in the theory of the contracted Schrodinger equation (CSE), in which only the anti-Hermitian part of the equation is solved, permits the...

PERTURBATION-THEORY | N-ELECTRON SYSTEMS | WAVE-FUNCTIONS | VARIATIONAL METHOD | IRREDUCIBLE BRILLOUIN CONDITIONS | MANY-BODY PROBLEM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DETERMINING QUANTUM ENERGIES | LOWER-ORDER | CUMULANT EXPANSION | APPROXIMATE SOLUTION | OPTICS

PERTURBATION-THEORY | N-ELECTRON SYSTEMS | WAVE-FUNCTIONS | VARIATIONAL METHOD | IRREDUCIBLE BRILLOUIN CONDITIONS | MANY-BODY PROBLEM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DETERMINING QUANTUM ENERGIES | LOWER-ORDER | CUMULANT EXPANSION | APPROXIMATE SOLUTION | OPTICS

Journal Article

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