The Journal of Chemical Physics, ISSN 0021-9606, 12/2019, Volume 151, Issue 23, p. 234114

Many-body techniques based on the double unitary coupled cluster (DUCC) ansatz can be used to downfold electronic Hamiltonians into low-dimensional active...

EXCITATION-ENERGIES | SINGLE | CONFIGURATION-INTERACTION | MODEL SYSTEMS | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FOCK-SPACE | OPEN-SHELL | EQUATION | 2ND-ORDER PERTURBATION-THEORY | ELECTRONIC STATES | Potential energy | Electron states | Quantum computing | Energy gap | Algorithms | Computer simulation | Flight simulators | Excitation | Formalism | Quantum computers

EXCITATION-ENERGIES | SINGLE | CONFIGURATION-INTERACTION | MODEL SYSTEMS | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FOCK-SPACE | OPEN-SHELL | EQUATION | 2ND-ORDER PERTURBATION-THEORY | ELECTRONIC STATES | Potential energy | Electron states | Quantum computing | Energy gap | Algorithms | Computer simulation | Flight simulators | Excitation | Formalism | Quantum computers

Journal Article

SYMMETRY-BASEL, ISSN 2073-8994, 08/2019, Volume 11, Issue 8, p. 975

Based on the G. Goldin's quantum current algebra symmetry representation theory, have succeeded in explaining a hidden relationship between the quantum...

SPACE | quantum symmetries | REPRESENTATIONS | fock space | hamiltonian reconstruction | MULTIDISCIPLINARY SCIENCES | quantum integrability | LOCAL CURRENT-ALGEBRA | current algebra representations

SPACE | quantum symmetries | REPRESENTATIONS | fock space | hamiltonian reconstruction | MULTIDISCIPLINARY SCIENCES | quantum integrability | LOCAL CURRENT-ALGEBRA | current algebra representations

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 07/2019, Volume 151, Issue 1, p. 014107

In this paper, we discuss the extension of the recently introduced subsystem embedding subalgebra coupled cluster (SES-CC) formalism to unitary CC formalisms....

MULTIREFERENCE PERTURBATION-THEORY | FULL CCSDT MODEL | MATRIX RENORMALIZATION-GROUP | MOLECULAR-SYSTEMS | CONFIGURATION-INTERACTION | QUADRUPLY EXCITED CLUSTERS | APPROXIMATE ACCOUNT | QUANTUM ALGORITHMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FOCK-SPACE | ELECTRON CORRELATION | Quantum computing | Embedded systems | Algorithms | Eigenvalues | Clusters | Embedding | Eigenvectors | Configuration interaction | Hamiltonian functions | Formalism | Quantum theory | Subsystems

MULTIREFERENCE PERTURBATION-THEORY | FULL CCSDT MODEL | MATRIX RENORMALIZATION-GROUP | MOLECULAR-SYSTEMS | CONFIGURATION-INTERACTION | QUADRUPLY EXCITED CLUSTERS | APPROXIMATE ACCOUNT | QUANTUM ALGORITHMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FOCK-SPACE | ELECTRON CORRELATION | Quantum computing | Embedded systems | Algorithms | Eigenvalues | Clusters | Embedding | Eigenvectors | Configuration interaction | Hamiltonian functions | Formalism | Quantum theory | Subsystems

Journal Article

CONDENSED MATTER PHYSICS, ISSN 1607-324X, 2019, Volume 22, Issue 3, p. 33101

There is developed a current algebra representation scheme for reconstructing algebraically factorized quantum Hamiltonian and symmetry operators in the Fock...

SPACE | quantum symmetries | PHYSICS, CONDENSED MATTER | Fock space | Calogero-Moser-Sutherlan model | quantum integrability | OPERATORS | Bogolubov generating functional | LOCAL CURRENT-ALGEBRA | current algebra representations | Hamiltonian reconstruction | Operators (mathematics) | Current algebra | One dimensional models | Representations | Dynamical systems | Nonlinear systems | Symmetry

SPACE | quantum symmetries | PHYSICS, CONDENSED MATTER | Fock space | Calogero-Moser-Sutherlan model | quantum integrability | OPERATORS | Bogolubov generating functional | LOCAL CURRENT-ALGEBRA | current algebra representations | Hamiltonian reconstruction | Operators (mathematics) | Current algebra | One dimensional models | Representations | Dynamical systems | Nonlinear systems | Symmetry

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2017, Volume 13, Issue 7, pp. 3171 - 3184

We combine internally contracted multireference coupled cluster theory with a four-component treatment of scalar-relativistic effects based on the spin-free...

SINGLE-REFERENCE FORMALISM | INITIAL IMPLEMENTATION | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SIMULTANEOUS-OPTIMIZATION | RELATIVISTIC QUANTUM-CHEMISTRY | DENSITY-FUNCTIONAL THEORY | FOCK-SPACE | ZETA BASIS-SETS | 2ND-ORDER PERTURBATION-THEORY | TRANSITION-METAL MONOXIDES

SINGLE-REFERENCE FORMALISM | INITIAL IMPLEMENTATION | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SIMULTANEOUS-OPTIMIZATION | RELATIVISTIC QUANTUM-CHEMISTRY | DENSITY-FUNCTIONAL THEORY | FOCK-SPACE | ZETA BASIS-SETS | 2ND-ORDER PERTURBATION-THEORY | TRANSITION-METAL MONOXIDES

Journal Article

Journal of Functional Analysis, ISSN 0022-1236, 06/2016, Volume 270, Issue 11, pp. 4340 - 4368

We provide general conditions for which bosonic quadratic Hamiltonians on Fock spaces can be diagonalized by Bogoliubov transformations. Our results cover the...

Bogoliubov transformation | Fock space | Quadratic Hamiltonian | FORMS | MATHEMATICS | ONE-COMPONENT | EXCITATION SPECTRUM | CHARGED BOSE-GAS | INTERACTING BOSONS | GROUND-STATE ENERGY

Bogoliubov transformation | Fock space | Quadratic Hamiltonian | FORMS | MATHEMATICS | ONE-COMPONENT | EXCITATION SPECTRUM | CHARGED BOSE-GAS | INTERACTING BOSONS | GROUND-STATE ENERGY

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 10/2004, Volume 121, Issue 14, pp. 6634 - 6639

An alternative formulation of the intermediate Hamiltonian Fock-space coupled cluster scheme developed before is presented. The methodological and...

WAVE-FUNCTIONS | EXCITATION-ENERGIES | BARIUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RELATIVISTIC DIRAC-FOCK | RADIUM | ELECTRONIC-STRUCTURE

WAVE-FUNCTIONS | EXCITATION-ENERGIES | BARIUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RELATIVISTIC DIRAC-FOCK | RADIUM | ELECTRONIC-STRUCTURE

Journal Article

Molecular Physics, ISSN 0026-8976, 07/2015, Volume 113, Issue 13-14, pp. 2046 - 2060

A perturbative analysis of the ground-state similarity transformed Hamiltonian and its effect on the various Fock-space coupled cluster (FSCC) sectors is...

perturbative order | Fock space | similarity transformed Hamiltonian | electric response properties | SINGLE | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IONIZED STATES | MODEL | OPEN-SHELL | EXCITED-STATES | 5TH-ORDER | EXCITATION-ENERGIES | INCLUSION | TRIPLE EXCITATIONS | Quantum theory

perturbative order | Fock space | similarity transformed Hamiltonian | electric response properties | SINGLE | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IONIZED STATES | MODEL | OPEN-SHELL | EXCITED-STATES | 5TH-ORDER | EXCITATION-ENERGIES | INCLUSION | TRIPLE EXCITATIONS | Quantum theory

Journal Article

Chemical Physics, ISSN 0301-0104, 2012, Volume 392, Issue 1, pp. 78 - 82

Mean absolute error of 14 calculated La 3+ excitation energies relative to experiment (10 3 cm −1). The four columns show, from left to right, results for...

Actinide transition energies | Extrapolated intermediate Hamiltonian | Fock-space coupled cluster | EXCITATION-ENERGIES | GAUSSIAN-BASIS SET | DIRAC-FOCK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SECTOR | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE | Nurses | Methods

Actinide transition energies | Extrapolated intermediate Hamiltonian | Fock-space coupled cluster | EXCITATION-ENERGIES | GAUSSIAN-BASIS SET | DIRAC-FOCK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SECTOR | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE | Nurses | Methods

Journal Article

Journal of Combinatorial Theory, Series A, ISSN 0097-3165, 04/2018, Volume 155, pp. 100 - 121

We show that a deformation of Schur polynomials (matching the Shintani–Casselman–Shalika formula for the p-adic spherical Whittaker function) is obtained from...

Fock space | Discrete time evolution | Partition function | τ-functions | Six-vertex model | EISENSTEIN SERIES | ALGEBRA | EQUATIONS | tau-functions | FORMULA | MULTIPLE DIRICHLET SERIES | ALTERNATING SIGN MATRICES | CHARACTERS | MATHEMATICS | OPERATOR

Fock space | Discrete time evolution | Partition function | τ-functions | Six-vertex model | EISENSTEIN SERIES | ALGEBRA | EQUATIONS | tau-functions | FORMULA | MULTIPLE DIRICHLET SERIES | ALTERNATING SIGN MATRICES | CHARACTERS | MATHEMATICS | OPERATOR

Journal Article

Chemical Physics, ISSN 0301-0104, 06/2012, Volume 401, pp. 45 - 49

[Display omitted] Fock-space multi-reference coupled cluster theory is an efficient method for electronic structure of nearly degenerate cases. However, it...

Fock-space multi-reference coupled cluster | Constrained variational approach | Response approach | Intermediate Hamiltonian theory | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | OPEN-SHELL | INCOMPLETE MODEL SPACE | PERTURBATION-THEORY | EOM-CCSDT | MANY-BODY METHODS | CONNECTED TRIPLE EXCITATIONS | MOLECULAR APPLICATIONS | INDEPENDENT PARTITIONING TECHNIQUE | DIPOLE-MOMENTS

Fock-space multi-reference coupled cluster | Constrained variational approach | Response approach | Intermediate Hamiltonian theory | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | OPEN-SHELL | INCOMPLETE MODEL SPACE | PERTURBATION-THEORY | EOM-CCSDT | MANY-BODY METHODS | CONNECTED TRIPLE EXCITATIONS | MOLECULAR APPLICATIONS | INDEPENDENT PARTITIONING TECHNIQUE | DIPOLE-MOMENTS

Journal Article

Journal of Mathematical Physics, ISSN 0022-2488, 2015, Volume 56, Issue 5, p. 53507

A lattice model of radiative decay (so-called spin-boson model) of a two level atom and at most two photons is considered. The location of the essential...

FOCK SPACE | MODEL | OPERATOR | PHYSICS, MATHEMATICAL | DISCRETE SPECTRUM | FIELD | Eigenvalues | Lower bounds | Photons | Coupling | Eigen values | EIGENVALUES | RADIATIVE DECAY | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | PHOTONS | HAMILTONIANS | COUPLING CONSTANTS | SPECTRA

FOCK SPACE | MODEL | OPERATOR | PHYSICS, MATHEMATICAL | DISCRETE SPECTRUM | FIELD | Eigenvalues | Lower bounds | Photons | Coupling | Eigen values | EIGENVALUES | RADIATIVE DECAY | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | PHOTONS | HAMILTONIANS | COUPLING CONSTANTS | SPECTRA

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 12/2000, Volume 113, Issue 22, pp. 9905 - 9910

An intermediate Hamiltonian Fock-space coupled cluster method is introduced, based on the formalism developed by Malrieu and co-workers in the context of...

BODY PERTURBATION-THEORY | INCOMPLETE MODEL SPACES | STATES | GAUSSIAN-BASIS SET | EXPANSIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IONS | RELATIVISTIC DIRAC-FOCK | FORMULATION | LINKED-DIAGRAM

BODY PERTURBATION-THEORY | INCOMPLETE MODEL SPACES | STATES | GAUSSIAN-BASIS SET | EXPANSIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IONS | RELATIVISTIC DIRAC-FOCK | FORMULATION | LINKED-DIAGRAM

Journal Article

Communications in Mathematical Analysis, 2014, Volume 17, Issue 1, pp. 1 - 22

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 03/2016, Volume 144, Issue 10, p. 104109

We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis...

QUANTUM MONTE-CARLO | PERTURBATION-THEORY | PSEUDOPOTENTIALS | SOLIDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS | CHEMISTRY, PHYSICAL | BAND-GAPS | TOTAL-ENERGY CALCULATIONS | DAVIDSON METHOD | HARTREE-FOCK | CONJUGATE GRADIENTS | Pseudopotentials | Algorithms | Iterative methods | Mathematical analysis | Banded structure | Physics - Materials Science | SELF-CONSISTENT FIELD | HAMILTONIANS | ITERATIVE METHODS | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | WAVE PROPAGATION

QUANTUM MONTE-CARLO | PERTURBATION-THEORY | PSEUDOPOTENTIALS | SOLIDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS | CHEMISTRY, PHYSICAL | BAND-GAPS | TOTAL-ENERGY CALCULATIONS | DAVIDSON METHOD | HARTREE-FOCK | CONJUGATE GRADIENTS | Pseudopotentials | Algorithms | Iterative methods | Mathematical analysis | Banded structure | Physics - Materials Science | SELF-CONSISTENT FIELD | HAMILTONIANS | ITERATIVE METHODS | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | WAVE PROPAGATION

Journal Article

Open Systems and Information Dynamics, ISSN 1230-1612, 12/2015, Volume 22, Issue 4

We consider a quantum stochastic evolution in continuous time defined by the quantum stochastic differential equation of Hudson and Parthasarathy. On one side,...

FOCK SPACE | BOUNDARY-VALUE PROBLEM | EQUATIONS | UNITARILY EQUIVALENT | STATISTICS & PROBABILITY | DIFFUSION | FORMULA | PHYSICS, MATHEMATICAL | MARKOV-PROCESSES

FOCK SPACE | BOUNDARY-VALUE PROBLEM | EQUATIONS | UNITARILY EQUIVALENT | STATISTICS & PROBABILITY | DIFFUSION | FORMULA | PHYSICS, MATHEMATICAL | MARKOV-PROCESSES

Journal Article

Journal of Physics G: Nuclear and Particle Physics, ISSN 0954-3899, 12/2009, Volume 36, Issue 12, pp. 123101 - 123101 (46)

The article reviews the general version of the Bohr collective model for the description of quadrupole collective states, including a detailed discussion of...

GENERATOR-COORDINATE-METHOD | INERTIAL FUNCTIONS | HARTREE-FOCK APPROXIMATION | NUMERICAL-SOLUTION | LOCAL GAUSSIAN APPROXIMATION | MEAN-FIELD THEORY | SPHERICAL-HARMONICS | EVEN NUCLEI | POTENTIAL-ENERGY SURFACES | PHYSICS, NUCLEAR | SELF-CONSISTENT APPROACH | PHYSICS, PARTICLES & FIELDS | Physics - Nuclear Theory

GENERATOR-COORDINATE-METHOD | INERTIAL FUNCTIONS | HARTREE-FOCK APPROXIMATION | NUMERICAL-SOLUTION | LOCAL GAUSSIAN APPROXIMATION | MEAN-FIELD THEORY | SPHERICAL-HARMONICS | EVEN NUCLEI | POTENTIAL-ENERGY SURFACES | PHYSICS, NUCLEAR | SELF-CONSISTENT APPROACH | PHYSICS, PARTICLES & FIELDS | Physics - Nuclear Theory

Journal Article

Chemical Physics, ISSN 0301-0104, 02/2009, Volume 356, Issue 1-3, pp. 76 - 85

This paper both recalls and takes a fresh look into the reasons which led to the introduction of the intermediate effective Hamiltonian concept, as well as the...

Electronic correlation | Quasi degenerate perturbation theory | Effective Hamiltonians | Computational quantum chemistry | EIGENVALUE PROBLEM | LINEAR-RESPONSE | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTERACTION MATRIX | 2ND-ORDER PERTURBATION-THEORY | EXCITED-STATES | EXCITATION-ENERGIES | MODEL SPACES | DOUBLES CONFIGURATION-INTERACTION | FOCK-SPACE | Chemical Sciences | Other

Electronic correlation | Quasi degenerate perturbation theory | Effective Hamiltonians | Computational quantum chemistry | EIGENVALUE PROBLEM | LINEAR-RESPONSE | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTERACTION MATRIX | 2ND-ORDER PERTURBATION-THEORY | EXCITED-STATES | EXCITATION-ENERGIES | MODEL SPACES | DOUBLES CONFIGURATION-INTERACTION | FOCK-SPACE | Chemical Sciences | Other

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 1995, Volume 103, Issue 3, pp. 1064 - 1076

A series of size-consistent approximations to the equation-of-motion coupled cluster method in the singles and doubles approximation (EOM-CCSD) are developed...

FULL CCSDT MODEL | EXCITATION-ENERGIES | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRON CORRELATION THEORIES | FOCK-SPACE | OPEN-SHELL | PROPAGATOR THEORY | LINEAR RESPONSE | SYMMETRY-BREAKING | EXCITED-STATES

FULL CCSDT MODEL | EXCITATION-ENERGIES | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRON CORRELATION THEORIES | FOCK-SPACE | OPEN-SHELL | PROPAGATOR THEORY | LINEAR RESPONSE | SYMMETRY-BREAKING | EXCITED-STATES

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 10/2001, Volume 115, Issue 15, pp. 6862 - 6865

The intermediate Hamiltonian Fock-space coupled cluster method developed recently is applied to excitations in the one-hole one-particle sector, taking xenon...

IONS | RELATIVISTIC DIRAC-FOCK | GAUSSIAN-BASIS SET | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

IONS | RELATIVISTIC DIRAC-FOCK | GAUSSIAN-BASIS SET | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal Article

No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.