Journal of Chemical Physics, ISSN 0021-9606, 06/2011, Volume 134, Issue 21, pp. 214113 - 214113-14

The distinctive desirable features, both mathematically and physically meaningful, for all partially contracted multi-state multi-reference perturbation...

FIELD REFERENCE FUNCTIONS | EFFICIENT IMPLEMENTATION | MANY-BODY PROBLEM | MODEL-SPACE COEFFICIENTS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPEN-SHELL SYSTEMS | GAS-PHASE | CHEMISTRY, PHYSICAL | MOLECULAR ELECTRONIC-STRUCTURE | CONICAL INTERSECTIONS | EXCITED-STATES

FIELD REFERENCE FUNCTIONS | EFFICIENT IMPLEMENTATION | MANY-BODY PROBLEM | MODEL-SPACE COEFFICIENTS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPEN-SHELL SYSTEMS | GAS-PHASE | CHEMISTRY, PHYSICAL | MOLECULAR ELECTRONIC-STRUCTURE | CONICAL INTERSECTIONS | EXCITED-STATES

Journal Article

Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2012, Volume 2, Issue 2, pp. 254 - 272

Basic concepts and most recent developments of symmetry‐adapted perturbation theory (SAPT) are described. In particular, the methods that combine SAPT with...

ELECTROSTATIC INTERACTIONS | SHORT-RANGE REPULSION | CONVERGENCE PROPERTIES | DISPERSION ENERGIES | POTENTIAL-ENERGY SURFACE | MATHEMATICAL & COMPUTATIONAL BIOLOGY | MANY-BODY THEORY | FULL CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | DER-WAALS FORCES | EXCITED-STATES

ELECTROSTATIC INTERACTIONS | SHORT-RANGE REPULSION | CONVERGENCE PROPERTIES | DISPERSION ENERGIES | POTENTIAL-ENERGY SURFACE | MATHEMATICAL & COMPUTATIONAL BIOLOGY | MANY-BODY THEORY | FULL CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | DER-WAALS FORCES | EXCITED-STATES

Journal Article

Physics Reports, ISSN 0370-1573, 05/2017, Volume 688, Issue C, pp. 1 - 35

We give a systematic review of the adiabatic theorem and the leading non-adiabatic corrections in periodically-driven (Floquet) systems. These corrections have...

INTENSE LASER-PULSES | MANY-BODY SYSTEM | QUASI-ENERGIES | PHYSICS, MULTIDISCIPLINARY | ELECTRIC-FIELD | THERMODYNAMIC LIMIT | ATOMIC STABILIZATION | DYNAMIC LOCALIZATION | TOPOLOGICAL INSULATOR | FLOQUET THEORY | BROAD-BAND

INTENSE LASER-PULSES | MANY-BODY SYSTEM | QUASI-ENERGIES | PHYSICS, MULTIDISCIPLINARY | ELECTRIC-FIELD | THERMODYNAMIC LIMIT | ATOMIC STABILIZATION | DYNAMIC LOCALIZATION | TOPOLOGICAL INSULATOR | FLOQUET THEORY | BROAD-BAND

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 09/2014, Volume 141, Issue 9, p. 094107

Binding energies for the complexes of the S12L database by Grimme [Chem. Eur. J. 18, 9955 (2012)] were calculated using intermolecular symmetry-adapted...

HARTREE-FOCK INTERACTION | DNA-BASE PAIRS | EXCITATION-ENERGIES | CORRELATED MOLECULAR CALCULATIONS | EXCHANGE-INDUCTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CHEMISTRY, PHYSICAL | MANY-BODY THEORY | ZETA-VALENCE QUALITY | FULL CONFIGURATION-INTERACTION | GAUSSIAN-BASIS SETS | Perturbation theory | DENSITY FUNCTIONAL METHOD | PERTURBATION THEORY | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | DECOMPOSITION | ATOMS | BINDING ENERGY | COMPARATIVE EVALUATIONS | DIMERS | INTERACTIONS | MOLECULES

HARTREE-FOCK INTERACTION | DNA-BASE PAIRS | EXCITATION-ENERGIES | CORRELATED MOLECULAR CALCULATIONS | EXCHANGE-INDUCTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CHEMISTRY, PHYSICAL | MANY-BODY THEORY | ZETA-VALENCE QUALITY | FULL CONFIGURATION-INTERACTION | GAUSSIAN-BASIS SETS | Perturbation theory | DENSITY FUNCTIONAL METHOD | PERTURBATION THEORY | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | DECOMPOSITION | ATOMS | BINDING ENERGY | COMPARATIVE EVALUATIONS | DIMERS | INTERACTIONS | MOLECULES

Journal Article

2017, ISBN 1482211904, xvii, 219 pages

Brings Readers from the Threshold to the Frontier of Modern Research Many-Body Methods for Atoms and Molecules addresses two major classes of theories of...

Electron configuration | Atomic & Nuclear Physics | Physical Chemistry | Chemical Physics | PHYSICSnetBASE | STMnetBASE | many-body perturbation theory | SCI-TECHnetBASE | CHEMISTRYnetBASE | CHEMLIBnetBASE | coupled cluster methods | electron correlation | Atoms | Molecules | Many-body problem | Cluster theory (Nuclear physics)

Electron configuration | Atomic & Nuclear Physics | Physical Chemistry | Chemical Physics | PHYSICSnetBASE | STMnetBASE | many-body perturbation theory | SCI-TECHnetBASE | CHEMISTRYnetBASE | CHEMLIBnetBASE | coupled cluster methods | electron correlation | Atoms | Molecules | Many-body problem | Cluster theory (Nuclear physics)

Book

Physics Letters B, ISSN 0370-2693, 11/2018, Volume 786, pp. 195 - 200

A Rayleigh–Schrödinger many-body perturbation theory (MBPT) approach is introduced by making use of a particle-number-breaking Bogoliubov reference state to...

Perturbation theory | Ab initio | Open-shell nuclei | Many-body theory | ASTRONOMY & ASTROPHYSICS | GREENS-FUNCTION | PHYSICS, NUCLEAR | PHYSICS, PARTICLES & FIELDS | Physics - Nuclear Theory

Perturbation theory | Ab initio | Open-shell nuclei | Many-body theory | ASTRONOMY & ASTROPHYSICS | GREENS-FUNCTION | PHYSICS, NUCLEAR | PHYSICS, PARTICLES & FIELDS | Physics - Nuclear Theory

Journal Article

JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, 08/2019, Volume 31, Issue 31, p. 315901

We present a detailed appraisal of the optical and plasmonic properties of ordered alloys of the form AuxAgyCu1-x-y, as predicted by means of first-principles...

PHYSICS, CONDENSED MATTER | QUASI-PARTICLE CALCULATIONS | DIELECTRIC-CONSTANT | many-body perturbation theory | ENERGY-LOSS | alloy design for plasmonics | OPTICAL-PROPERTIES | GRADIENT APPROXIMATION | BAND-STRUCTURE | theoretical spectroscopy | COULOMB INTERACTIONS | ELECTRON INTERACTIONS | COLLECTIVE DESCRIPTION | DENSITY-FUNCTIONAL THEORY

PHYSICS, CONDENSED MATTER | QUASI-PARTICLE CALCULATIONS | DIELECTRIC-CONSTANT | many-body perturbation theory | ENERGY-LOSS | alloy design for plasmonics | OPTICAL-PROPERTIES | GRADIENT APPROXIMATION | BAND-STRUCTURE | theoretical spectroscopy | COULOMB INTERACTIONS | ELECTRON INTERACTIONS | COLLECTIVE DESCRIPTION | DENSITY-FUNCTIONAL THEORY

Journal Article

2009, Cambridge molecular science, ISBN 9780521818322, Volume 9780521818322, xiii, 532

Written by two leading experts in the field, this book explores the 'many-body' methods that have become the dominant approach in determining molecular...

Many-body problem | Quantum chemistry | Cluster theory (Nuclear physics) | Perturbation (Quantum dynamics)

Many-body problem | Quantum chemistry | Cluster theory (Nuclear physics) | Perturbation (Quantum dynamics)

Book

Journal of Chemical Physics, ISSN 0021-9606, 09/2013, Volume 139, Issue 10, p. 104116

Analytic energy gradients for the orbital-optimized third-order Moller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)] are...

MANY-BODY METHODS | SPIN-COMPONENT | THERMAL REARRANGEMENTS | CORRELATED MOLECULAR CALCULATIONS | EQUILIBRIUM STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HARTREE-FOCK | ANHARMONIC-FORCE FIELD | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | SYMMETRY-BREAKING

MANY-BODY METHODS | SPIN-COMPONENT | THERMAL REARRANGEMENTS | CORRELATED MOLECULAR CALCULATIONS | EQUILIBRIUM STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HARTREE-FOCK | ANHARMONIC-FORCE FIELD | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | SYMMETRY-BREAKING

Journal Article

New Journal of Physics, ISSN 1367-2630, 09/2018, Volume 20, Issue 9, p. 93022

We develop a low-frequency perturbation theory in the extended Floquet Hilbert space of a periodically driven quantum systems, which puts the high- and...

Floquet theory | driven systems | non-equilibrium quantum systems | perturbation theory | adiabatic limit | MANY-BODY SYSTEM | STATES | TOPOLOGICAL INSULATORS | PHYSICS, MULTIDISCIPLINARY | TIME | TRANSITIONS | Transition probabilities | Perturbation theory | Hilbert space | Fermions

Floquet theory | driven systems | non-equilibrium quantum systems | perturbation theory | adiabatic limit | MANY-BODY SYSTEM | STATES | TOPOLOGICAL INSULATORS | PHYSICS, MULTIDISCIPLINARY | TIME | TRANSITIONS | Transition probabilities | Perturbation theory | Hilbert space | Fermions

Journal Article

Annual Review of Physical Chemistry, ISSN 0066-426X, 5/2016, Volume 67, Issue 1, pp. 467 - 488

Symmetry-adapted perturbation theory (SAPT) provides a unique set of advantages for parameterizing next-generation force fields from first principles. SAPT...

energy decomposition | molecular dynamics | many-body interactions | Molecular dynamics | Many-body interactions | Energy decomposition | SPECTROSCOPIC ACCURACY | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA PREDICTIONS | DISPERSION ENERGIES | INITIO PAIR POTENTIALS | POTENTIAL-ENERGY SURFACE | INTERMOLECULAR INTERACTION ENERGIES | SMALL ORGANIC-MOLECULES | DENSITY-FUNCTIONAL THEORY | DISTRIBUTED MULTIPOLE ANALYSIS | WATER PAIR | Quantum theory | Research

energy decomposition | molecular dynamics | many-body interactions | Molecular dynamics | Many-body interactions | Energy decomposition | SPECTROSCOPIC ACCURACY | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA PREDICTIONS | DISPERSION ENERGIES | INITIO PAIR POTENTIALS | POTENTIAL-ENERGY SURFACE | INTERMOLECULAR INTERACTION ENERGIES | SMALL ORGANIC-MOLECULES | DENSITY-FUNCTIONAL THEORY | DISTRIBUTED MULTIPOLE ANALYSIS | WATER PAIR | Quantum theory | Research

Journal Article