Journal of Chemical Physics, ISSN 0021-9606, 09/2008, Volume 129, Issue 11, pp. 114105 - 114105-8

The random phase approximation (RPA) to the density functional correlation energy systematically improves upon many limitations of present semilocal...

DENSITY | ELECTRON-GAS | MOLECULAR CALCULATIONS | EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | LIMIT | EXCHANGE | GAUSSIAN-BASIS SETS | SIGN FUNCTION

DENSITY | ELECTRON-GAS | MOLECULAR CALCULATIONS | EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | LIMIT | EXCHANGE | GAUSSIAN-BASIS SETS | SIGN FUNCTION

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 10/2010, Volume 133, Issue 13, pp. 134105 - 134105-11

With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear...

LEVEL-CORRELATED CALCULATIONS | ELECTRIC PROPERTIES | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | CAUCHY COEFFICIENTS | AB-INITIO PSEUDOPOTENTIALS | POLARIZED BASIS-SETS | STATIC DIPOLE POLARIZABILITIES

LEVEL-CORRELATED CALCULATIONS | ELECTRIC PROPERTIES | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | CAUCHY COEFFICIENTS | AB-INITIO PSEUDOPOTENTIALS | POLARIZED BASIS-SETS | STATIC DIPOLE POLARIZABILITIES

Journal Article

Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 11/2001, Volume 64, Issue 19, pp. 1951201 - 1951208

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 11/2013, Volume 139, Issue 17, p. 171103

We derive a renormalized many-body perturbation theory (MBPT) starting from the random phase approximation (RPA). This RPA-renormalized perturbation theory...

CONNECTION | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | STATIC CORRELATION | NONCOVALENT INTERACTIONS | COMPUTATION | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-2 | ELECTRON CORRELATION | MOLECULES | Perturbation theory | DENSITY FUNCTIONAL METHOD | PERTURBATION THEORY | ATOMIC AND MOLECULAR PHYSICS | ATOMIZATION | POTENTIALS | ELECTRONIC STRUCTURE | RANDOM PHASE APPROXIMATION | RENORMALIZATION

CONNECTION | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | STATIC CORRELATION | NONCOVALENT INTERACTIONS | COMPUTATION | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-2 | ELECTRON CORRELATION | MOLECULES | Perturbation theory | DENSITY FUNCTIONAL METHOD | PERTURBATION THEORY | ATOMIC AND MOLECULAR PHYSICS | ATOMIZATION | POTENTIALS | ELECTRONIC STRUCTURE | RANDOM PHASE APPROXIMATION | RENORMALIZATION

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 12/2004, Volume 121, Issue 24, pp. 12772 - 12773

Journal Article

Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2014, Volume 4, Issue 2, pp. 91 - 100

Turbomole is a highly optimized software package for largeāscale quantum chemical simulations of molecules, clusters, and periodic solids. Turbomole uses...

COUPLED-CLUSTER SINGLES | BENCHMARKING | RESOLUTION | MATHEMATICAL & COMPUTATIONAL BIOLOGY | BASIS-SETS | GRADIENTS | CHEMISTRY, MULTIDISCIPLINARY | EXCITED-STATES | Approximation | Quantum chemistry | Computer simulation | Methodology | Molecular dynamics | Computer programs | Coupling (molecular) | Couplings | Connectors | Molecules | Electronic structure | User services | Mathematical analysis | Dynamics | Optical properties | Graphical user interface | Density functional theory | Scaling | Magnetic properties

COUPLED-CLUSTER SINGLES | BENCHMARKING | RESOLUTION | MATHEMATICAL & COMPUTATIONAL BIOLOGY | BASIS-SETS | GRADIENTS | CHEMISTRY, MULTIDISCIPLINARY | EXCITED-STATES | Approximation | Quantum chemistry | Computer simulation | Methodology | Molecular dynamics | Computer programs | Coupling (molecular) | Couplings | Connectors | Molecules | Electronic structure | User services | Mathematical analysis | Dynamics | Optical properties | Graphical user interface | Density functional theory | Scaling | Magnetic properties

Journal Article

7.
Full Text
On the density matrix based approach to time-dependent density functional response theory

Journal of Chemical Physics, ISSN 0021-9606, 04/2001, Volume 114, Issue 14, pp. 5982 - 5992

The formulation of time-dependent Kohn-Sham (TDKS) response theory based on the noninteracting one-particle density matrix is reanalyzed in detail. A...

NONLINEAR OPTICAL-PROPERTIES | ADIABATIC APPROXIMATION | LINEAR-RESPONSE | EXCITATION-ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | EQUATIONS | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | SYSTEMS | SPECTRA | HARTREE-FOCK

NONLINEAR OPTICAL-PROPERTIES | ADIABATIC APPROXIMATION | LINEAR-RESPONSE | EXCITATION-ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | EQUATIONS | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | SYSTEMS | SPECTRA | HARTREE-FOCK

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 10/2002, Volume 117, Issue 16, pp. 7433 - 7447

This work presents theory, implementation, and validation of excited state properties obtained from time-dependent density functional theory (TDDFT). Based on...

GEOMETRIC DERIVATIVES | WAVE-FUNCTIONS | EXCITATION-ENERGIES | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXACT EXCHANGE | MANY-ELECTRON SYSTEMS | ABSORPTION-SPECTRA | RESPONSE THEORY | HARTREE-FOCK | GAUSSIAN-BASIS SETS

GEOMETRIC DERIVATIVES | WAVE-FUNCTIONS | EXCITATION-ENERGIES | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXACT EXCHANGE | MANY-ELECTRON SYSTEMS | ABSORPTION-SPECTRA | RESPONSE THEORY | HARTREE-FOCK | GAUSSIAN-BASIS SETS

Journal Article

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 10/2019, Volume 15, Issue 10, pp. 5508 - 5522

Local hybrid functionals are a relatively recent class of exchange-correlation functionals that use a real-space dependent admixture of exact exchange. Here,...

DENSITY | CONFIGURATION-INTERACTION | APPROXIMATION | VIBRONIC STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATIONS | BASIS-SETS | HARTREE-FOCK | COUPLED-CLUSTER | LARGE MOLECULES | EFFICIENT | Exchanging | Kernels | Time dependence | Admixtures | Density functional theory | Functionally gradient materials | Excitation | Atomic energy levels

DENSITY | CONFIGURATION-INTERACTION | APPROXIMATION | VIBRONIC STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATIONS | BASIS-SETS | HARTREE-FOCK | COUPLED-CLUSTER | LARGE MOLECULES | EFFICIENT | Exchanging | Kernels | Time dependence | Admixtures | Density functional theory | Functionally gradient materials | Excitation | Atomic energy levels

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 01/2010, Volume 132, Issue 4, pp. 044107 - 044107-12

First-order nonadiabatic coupling matrix elements (NACMEs) are key for phenomena such as nonradiative transitions and excited-state decay, yet a consistent and...

ground states | MR-CI LEVEL | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | ANALYTIC 2ND DERIVATIVES | molecular dynamics method | MATRIX-ELEMENTS | wave functions | GAUSSIAN-BASIS SETS | helium neutral molecules | AUXILIARY BASIS-SETS | HARTREE-FOCK THEORY | boron compounds | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | lithium compounds | potential energy surfaces | ab initio calculations | configuration interactions | excited states | EXCITED-STATE PROPERTIES | density functional theory | APPROXIMATE COULOMB POTENTIALS | hydrogen neutral molecules | nonradiative transitions

ground states | MR-CI LEVEL | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | ANALYTIC 2ND DERIVATIVES | molecular dynamics method | MATRIX-ELEMENTS | wave functions | GAUSSIAN-BASIS SETS | helium neutral molecules | AUXILIARY BASIS-SETS | HARTREE-FOCK THEORY | boron compounds | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | lithium compounds | potential energy surfaces | ab initio calculations | configuration interactions | excited states | EXCITED-STATE PROPERTIES | density functional theory | APPROXIMATE COULOMB POTENTIALS | hydrogen neutral molecules | nonradiative transitions

Journal Article

Theoretical Chemistry Accounts, ISSN 1432-881X, 1/2012, Volume 131, Issue 1, pp. 1 - 18

In the past decade, the random phase approximation (RPA) has emerged as a promising post-KohnāSham method to treat electron correlation in molecules, surfaces,...

Theoretical and Computational Chemistry | Chemistry | Thermochemistry | Physical Chemistry | Van-der-Waals forces | Atomic/Molecular Structure and Spectra | Density functional theory | Resolution-of-the-identity (RI) approximation | Electronic structure theory | Inorganic Chemistry | Random phase approximation | Organic Chemistry | HARTREE-FOCK THEORY | GREENS-FUNCTION | CHEMISTRY, PHYSICAL | STATIC CORRELATION | NONCOVALENT INTERACTIONS | EXCHANGE-CORRELATION ENERGY | COLLECTIVE DESCRIPTION | EXCITATION-ENERGIES | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | EFFICIENT USE | Universities and colleges | Adsorption | Ionization | Specific gravity | Analysis | Methods

Theoretical and Computational Chemistry | Chemistry | Thermochemistry | Physical Chemistry | Van-der-Waals forces | Atomic/Molecular Structure and Spectra | Density functional theory | Resolution-of-the-identity (RI) approximation | Electronic structure theory | Inorganic Chemistry | Random phase approximation | Organic Chemistry | HARTREE-FOCK THEORY | GREENS-FUNCTION | CHEMISTRY, PHYSICAL | STATIC CORRELATION | NONCOVALENT INTERACTIONS | EXCHANGE-CORRELATION ENERGY | COLLECTIVE DESCRIPTION | EXCITATION-ENERGIES | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | EFFICIENT USE | Universities and colleges | Adsorption | Ionization | Specific gravity | Analysis | Methods

Journal Article

The Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2011, Volume 2, Issue 9, pp. 983 - 989

The failure of semilocal density functional theory for medium- and long-range noncovalent molecular interactions is a long-standing challenge for computational...

Molecular Structure, Quantum Chemistry, General Theory | ERRORS | MECHANISM | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HARTREE-FOCK | GENERALIZED GRADIENT APPROXIMATION | ACCURACY | ADAPTED PERTURBATION-THEORY | BASIS-SET | MAIN-GROUP THERMOCHEMISTRY | RANDOM-PHASE-APPROXIMATION

Molecular Structure, Quantum Chemistry, General Theory | ERRORS | MECHANISM | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HARTREE-FOCK | GENERALIZED GRADIENT APPROXIMATION | ACCURACY | ADAPTED PERTURBATION-THEORY | BASIS-SET | MAIN-GROUP THERMOCHEMISTRY | RANDOM-PHASE-APPROXIMATION

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 02/2012, Volume 136, Issue 8, pp. 084105 - 084105-6

The basis set convergence of energy differences obtained from the random phase approximation (RPA) to the correlation energy is investigated for a wide range...

AUXILIARY BASIS-SETS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | intramolecular forces | convergence of numerical methods | RPA calculations | NONCOVALENT INTERACTIONS | binding energy | isomerisation | MP2 | DENSITY FUNCTIONALS | extrapolation | electron correlations | DATABASE | organic compounds | COMPUTATION | RI-MP2

AUXILIARY BASIS-SETS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | intramolecular forces | convergence of numerical methods | RPA calculations | NONCOVALENT INTERACTIONS | binding energy | isomerisation | MP2 | DENSITY FUNCTIONALS | extrapolation | electron correlations | DATABASE | organic compounds | COMPUTATION | RI-MP2

Journal Article

Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 35, pp. 18999 - 19010

We report an efficient analytical implementation of first-order nonadiabatic derivative couplings between arbitrary BornāOppenheimer states in the hybrid...

Decay rate | Deactivation | Basis functions | Computer simulation | Self consistent fields | Thymine | Switches | Molecular dynamics | Ground state | Couplings | Time dependence | Functionals | Energy gradient | Mathematical analysis | Hybrid systems | Density functional theory | Workstations

Decay rate | Deactivation | Basis functions | Computer simulation | Self consistent fields | Thymine | Switches | Molecular dynamics | Ground state | Couplings | Time dependence | Functionals | Energy gradient | Mathematical analysis | Hybrid systems | Density functional theory | Workstations

Journal Article

15.
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Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies

Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2018, Volume 14, Issue 11, pp. 5701 - 5714

It has been suspected since the early days of the random-phase approximation (RPA) that corrections to RPA correlation energies result mostly from short-range...

EXCHANGE-CORRELATION ENERGY | AUXILIARY BASIS-SETS | ELECTRON-GAS | SELF-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | Exchanging | Coupling (molecular) | Perturbation theory | Approximation | Robustness (mathematics) | Transition metal compounds | Mathematical analysis | Metal compounds | Dimers | Coupling

EXCHANGE-CORRELATION ENERGY | AUXILIARY BASIS-SETS | ELECTRON-GAS | SELF-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | MAIN-GROUP THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | Exchanging | Coupling (molecular) | Perturbation theory | Approximation | Robustness (mathematics) | Transition metal compounds | Mathematical analysis | Metal compounds | Dimers | Coupling

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2018, Volume 14, Issue 2, p. 807

We report on the efficient TURBOMOLE implementation of quadratic response properties within the time-dependent density functional theory (TDDFT) context that...

Amplitudes | Basis functions | Computer simulation | Photon absorption | Diimide | Molecular chains | Time dependence | Properties (attributes) | Adiabatic flow | Computation | Chain dynamics | Density functional theory | Dimers | Excitation spectra | Absorption spectra | Absorption cross sections | Symmetry

Amplitudes | Basis functions | Computer simulation | Photon absorption | Diimide | Molecular chains | Time dependence | Properties (attributes) | Adiabatic flow | Computation | Chain dynamics | Density functional theory | Dimers | Excitation spectra | Absorption spectra | Absorption cross sections | Symmetry

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 10/2016, Volume 145, Issue 13, p. 134105

Transition densities between excited states are key for nonlinear theoretical spectroscopy and multi-state non-adiabatic molecular dynamics (NAMD) simulations....

PERTURBATION-THEORY | RETINAL-CHROMOPHORE MODEL | NONADIABATIC MOLECULAR-DYNAMICS | CONFIGURATION-INTERACTION | DERIVATIVE COUPLINGS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | PSEUDO-WAVE-FUNCTIONS | IDENTITY APPROXIMATION | COUPLED-CLUSTER THEORY | EXCITED-STATES | Potential energy | Poles | Time dependence | Adiabatic flow | Photochemical reactions | Computer simulation | Theory | Molecular dynamics | Density functional theory | Excitation | Response functions | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

PERTURBATION-THEORY | RETINAL-CHROMOPHORE MODEL | NONADIABATIC MOLECULAR-DYNAMICS | CONFIGURATION-INTERACTION | DERIVATIVE COUPLINGS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | PSEUDO-WAVE-FUNCTIONS | IDENTITY APPROXIMATION | COUPLED-CLUSTER THEORY | EXCITED-STATES | Potential energy | Poles | Time dependence | Adiabatic flow | Photochemical reactions | Computer simulation | Theory | Molecular dynamics | Density functional theory | Excitation | Response functions | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Journal Article

Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2012, Volume 2, Issue 1, pp. 150 - 166

Firstāprinciples calculations of electronic circular dichroism (ECD) are widely used to determine absolute configurations of chiral molecules. In addition, ECD...

CONTINUUM SOLVATION MODELS | MOLECULAR-ORBITAL METHODS | OPTICAL-ROTATORY DISPERSION | PROTEIN SECONDARY STRUCTURE | ZETA VALENCE QUALITY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | CHIROPTICAL PROPERTIES | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS | AB-INITIO CALCULATION

CONTINUUM SOLVATION MODELS | MOLECULAR-ORBITAL METHODS | OPTICAL-ROTATORY DISPERSION | PROTEIN SECONDARY STRUCTURE | ZETA VALENCE QUALITY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | CHIROPTICAL PROPERTIES | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS | AB-INITIO CALCULATION

Journal Article