Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 09/2016, Volume 6, Issue 5, pp. 460 - 486

Since two decades, time‐dependent density functional theory (TD‐DFT) has been in the limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT...

ISOTOPICALLY ENGENDERED CHIRALITY | EXCITED-STATE PROPERTIES | TAMM-DANCOFF APPROXIMATION | MATHEMATICAL & COMPUTATIONAL BIOLOGY | ELECTRONIC CIRCULAR-DICHROISM | RESONANCE RAMAN-SPECTRA | FRANCK-CONDON PRINCIPLE | FLUORESCENCE BAND SHAPES | CHEMISTRY, MULTIDISCIPLINARY | BETHE-SALPETER FORMALISM | OPTICAL 0-0 TRANSITIONS | GREENS-FUNCTIONS THEORY | Potential energy | Time dependence | Emission spectroscopy | Approximation | Mathematical analysis | Emission spectra | Computer applications | Surface chemistry | Surfaces | Density functional theory

ISOTOPICALLY ENGENDERED CHIRALITY | EXCITED-STATE PROPERTIES | TAMM-DANCOFF APPROXIMATION | MATHEMATICAL & COMPUTATIONAL BIOLOGY | ELECTRONIC CIRCULAR-DICHROISM | RESONANCE RAMAN-SPECTRA | FRANCK-CONDON PRINCIPLE | FLUORESCENCE BAND SHAPES | CHEMISTRY, MULTIDISCIPLINARY | BETHE-SALPETER FORMALISM | OPTICAL 0-0 TRANSITIONS | GREENS-FUNCTIONS THEORY | Potential energy | Time dependence | Emission spectroscopy | Approximation | Mathematical analysis | Emission spectra | Computer applications | Surface chemistry | Surfaces | Density functional theory

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 02/2011, Volume 134, Issue 5, pp. 054116 - 054116-14

In this paper, we present the implementation of efficient approximations to time-dependent density functional theory (TDDFT) within the Tamm-Dancoff...

AUXILIARY BASIS-SETS | HARTREE-FOCK THEORY | LINEAR-RESPONSE THEORY | EXCITATION-ENERGIES | TAMM-DANCOFF APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ZETA-VALENCE QUALITY | RESONANCE RAMAN INTENSITIES | LARGE MOLECULES | GAUSSIAN-BASIS SETS | EXCITED-STATES | Models, Molecular | Quantum Theory | Algorithms | Computer Simulation - economics | Time Factors

AUXILIARY BASIS-SETS | HARTREE-FOCK THEORY | LINEAR-RESPONSE THEORY | EXCITATION-ENERGIES | TAMM-DANCOFF APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ZETA-VALENCE QUALITY | RESONANCE RAMAN INTENSITIES | LARGE MOLECULES | GAUSSIAN-BASIS SETS | EXCITED-STATES | Models, Molecular | Quantum Theory | Algorithms | Computer Simulation - economics | Time Factors

Journal Article

The Journal of Physical Chemistry Letters, ISSN 1948-7185, 01/2014, Volume 5, Issue 2, pp. 322 - 328

Linear response (LR) Kohn–Sham (KS) time-dependent density functional theory (TDDFT), or KS-LR, has been widely used to study electronically excited states of...

Spectroscopy, Photochemistry, and Excited States | linear response | time-dependent density functional theory | Kohn-Sham | Tamm-Dancoff | configuration interaction-corrected | ELEMENTS | THERMOCHEMICAL KINETICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | POTENTIAL-ENERGY SURFACES | PROGRESS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DOUBLE EXCITATIONS | NANOSCIENCE & NANOTECHNOLOGY | BASIS-SETS | EXCITED-STATES

Spectroscopy, Photochemistry, and Excited States | linear response | time-dependent density functional theory | Kohn-Sham | Tamm-Dancoff | configuration interaction-corrected | ELEMENTS | THERMOCHEMICAL KINETICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | POTENTIAL-ENERGY SURFACES | PROGRESS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DOUBLE EXCITATIONS | NANOSCIENCE & NANOTECHNOLOGY | BASIS-SETS | EXCITED-STATES

Journal Article

International Journal of Quantum Chemistry, ISSN 0020-7608, 2008, Volume 108, Issue 3, pp. 430 - 439

Full TDDFT combined with the commonly used hybrid functional B3LYP has been known to greatly underestimate the 1La excitation energies of large linear acenes....

polycyclic aromatic hydrocarbons (PAHs) | Tamm–Dancoff approximation (TDA) | excited states | time‐dependent density functional theory (TDDFT) | Tamm-Dancoff approximation (TDA) | Time-dependent density functional theory (TDDFT) | Polycyclic aromatic hydrocarbons (PAHs) | Excited states | ORGANIC-MOLECULES | QUANTUM SCIENCE & TECHNOLOGY | CORRECT ASYMPTOTIC-BEHAVIOR | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | time-dependent density functional theory (TDDFT) | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | EXCITATION-ENERGIES | ATOMS | SYSTEMS | ABSORPTION | DENSITY-FUNCTIONAL THEORY | EXCHANGE | GAUSSIAN-BASIS SETS

polycyclic aromatic hydrocarbons (PAHs) | Tamm–Dancoff approximation (TDA) | excited states | time‐dependent density functional theory (TDDFT) | Tamm-Dancoff approximation (TDA) | Time-dependent density functional theory (TDDFT) | Polycyclic aromatic hydrocarbons (PAHs) | Excited states | ORGANIC-MOLECULES | QUANTUM SCIENCE & TECHNOLOGY | CORRECT ASYMPTOTIC-BEHAVIOR | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | time-dependent density functional theory (TDDFT) | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | EXCITATION-ENERGIES | ATOMS | SYSTEMS | ABSORPTION | DENSITY-FUNCTIONAL THEORY | EXCHANGE | GAUSSIAN-BASIS SETS

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 10/2013, Volume 139, Issue 15, p. 154109

We present a dynamical second-order kernel for the Bethe-Salpeter equation to calculate electronic excitation energies. The derivation takes explicitly the...

PERTURBATION-THEORY | CONFIGURATION-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | EXCITED-STATE PROPERTIES | COUPLED-CLUSTER METHOD | TAMM-DANCOFF APPROXIMATION | THEORY LINEAR-RESPONSE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL THEORY | GREENS-FUNCTIONS THEORY | GAUSSIAN-BASIS SETS | Time Factors | Quantum Theory | Electrons

PERTURBATION-THEORY | CONFIGURATION-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | EXCITED-STATE PROPERTIES | COUPLED-CLUSTER METHOD | TAMM-DANCOFF APPROXIMATION | THEORY LINEAR-RESPONSE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL THEORY | GREENS-FUNCTIONS THEORY | GAUSSIAN-BASIS SETS | Time Factors | Quantum Theory | Electrons

Journal Article

6.
Full Text
Trajectory surface hopping within linear response time-dependent density-functional theory

Physical Review Letters, ISSN 0031-9007, 2007, Volume 98, Issue 2, p. 023001

A fewest switches trajectory surface hopping algorithm based on linear response time-dependent density-functional theory is developed and implemented into the...

MOLECULAR-DYNAMICS | TRANSITIONS | PHYSICS, MULTIDISCIPLINARY | TAMM-DANCOFF APPROXIMATION

MOLECULAR-DYNAMICS | TRANSITIONS | PHYSICS, MULTIDISCIPLINARY | TAMM-DANCOFF APPROXIMATION

Journal Article

Topics in Current Chemistry, ISSN 0340-1022, 2016, Volume 368, pp. 1 - 60

In their famous paper, Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of N...

Many-body perturbation theory | Electronic excited states | Time-dependent density-functional theory | Photochemistry | POLARIZATION PROPAGATOR APPROACH | THEORY LINEAR-RESPONSE | CHEMISTRY, PHYSICAL | EXACT EXCHANGE | CONICAL INTERSECTIONS | EXCITED-STATES | TRANSITION MOMENTS | DYNAMICS SIMULATIONS | EXCITATION-ENERGIES | SPECTROSCOPY | TAMM-DANCOFF APPROXIMATION | POTENTIAL-ENERGY SURFACES

Many-body perturbation theory | Electronic excited states | Time-dependent density-functional theory | Photochemistry | POLARIZATION PROPAGATOR APPROACH | THEORY LINEAR-RESPONSE | CHEMISTRY, PHYSICAL | EXACT EXCHANGE | CONICAL INTERSECTIONS | EXCITED-STATES | TRANSITION MOMENTS | DYNAMICS SIMULATIONS | EXCITATION-ENERGIES | SPECTROSCOPY | TAMM-DANCOFF APPROXIMATION | POTENTIAL-ENERGY SURFACES

Journal Article

Computation, ISSN 2079-3197, 03/2017, Volume 5, Issue 1, p. 9

Excitonic effects in solids can be calculated using the Bethe-Salpeter equation (BSE) or the Casida equation of time-dependent density-functional theory...

Tamm-Dancoff approximation | Time-dependent density-functional theory | Excitons | Approximation

Tamm-Dancoff approximation | Time-dependent density-functional theory | Excitons | Approximation

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2015, Volume 11, Issue 8, pp. 3851 - 3858

The thermally activated delayed fluorescence (TADF) mechanism has recently attracted significant interest in the field of organic light-emitting diodes...

LIGHT-EMITTING-DIODES | DENSITY FUNCTIONALS | CHARGE-TRANSFER EXCITATIONS | PI-CONJUGATED OLIGOMERS | GENERALIZED-GRADIENT-APPROXIMATION | TAMM-DANCOFF APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | LOWEST SINGLET | DELOCALIZATION ERROR | EXCITED-STATES | Errors | Energy gap | Adiabatic flow | Functionals | Mathematical analysis | Fluorescence | Organic light emitting diodes | Excitation

LIGHT-EMITTING-DIODES | DENSITY FUNCTIONALS | CHARGE-TRANSFER EXCITATIONS | PI-CONJUGATED OLIGOMERS | GENERALIZED-GRADIENT-APPROXIMATION | TAMM-DANCOFF APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | LOWEST SINGLET | DELOCALIZATION ERROR | EXCITED-STATES | Errors | Energy gap | Adiabatic flow | Functionals | Mathematical analysis | Fluorescence | Organic light emitting diodes | Excitation

Journal Article

Chemical Reviews, ISSN 0009-2665, 08/2018, Volume 118, Issue 15, pp. 7249 - 7292

We review state-of-the-art electronic structure methods based both on wave function theory (WFT) and density functional theory (DFT). Strengths and limitations...

QUASI-PARTICLE STATES | EXCHANGE-CORRELATION ENERGY | SELF-CONSISTENT-FIELD | TAMM-DANCOFF APPROXIMATION | RANGE-SEPARATED HYBRIDS | LOCAL HYBRID FUNCTIONALS | BETHE-SALPETER-EQUATION | CHEMISTRY, MULTIDISCIPLINARY | 2ND-ORDER PERTURBATION-THEORY | RANDOM-PHASE-APPROXIMATION | AB-INITIO CALCULATION | Chemistry

QUASI-PARTICLE STATES | EXCHANGE-CORRELATION ENERGY | SELF-CONSISTENT-FIELD | TAMM-DANCOFF APPROXIMATION | RANGE-SEPARATED HYBRIDS | LOCAL HYBRID FUNCTIONALS | BETHE-SALPETER-EQUATION | CHEMISTRY, MULTIDISCIPLINARY | 2ND-ORDER PERTURBATION-THEORY | RANDOM-PHASE-APPROXIMATION | AB-INITIO CALCULATION | Chemistry

Journal Article

Computational Materials Science, ISSN 0927-0256, 2011, Volume 50, Issue 7, pp. 2148 - 2156

► Treatment of Random-Phase Approximation hamiltonians is complicated by non-Hermicity. ► We identified that such Hamiltonians are pseudo-Hermitian. ► We...

Time-dependent density functional theory | Iterative solvers | Bethe–Salpeter equation | Tamm-Dancoff approximation | Bethe-Salpeter equation | STATES | SYMMETRY | MATERIALS SCIENCE, MULTIDISCIPLINARY | SYSTEMS | SPECTRA | PSEUDO-HERMITICITY | Algorithms | Approximation | Nanocomposites | Computation | Mathematical analysis | Density functional theory | Nanomaterials | Nanostructure

Time-dependent density functional theory | Iterative solvers | Bethe–Salpeter equation | Tamm-Dancoff approximation | Bethe-Salpeter equation | STATES | SYMMETRY | MATERIALS SCIENCE, MULTIDISCIPLINARY | SYSTEMS | SPECTRA | PSEUDO-HERMITICITY | Algorithms | Approximation | Nanocomposites | Computation | Mathematical analysis | Density functional theory | Nanomaterials | Nanostructure

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 06/2016, Volume 37, Issue 16, pp. 1425 - 1441

We have developed and implemented pseudospectral time‐dependent density‐functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate...

density‐functional theory | pseudospectral | time‐dependent density‐functional theory | Tamm–Dancoff approximation | density-functional theory | time-dependent density-functional theory | Tamm-Dancoff approximation | AUXILIARY BASIS-SETS | APPROXIMATION | HARTREE-FOCK EQUATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | EXCITED-STATES | INTEGRALS | ATOMS | COMPUTATION | EXCHANGE | GAUSSIAN-BASIS SETS | Specific gravity | Analysis

density‐functional theory | pseudospectral | time‐dependent density‐functional theory | Tamm–Dancoff approximation | density-functional theory | time-dependent density-functional theory | Tamm-Dancoff approximation | AUXILIARY BASIS-SETS | APPROXIMATION | HARTREE-FOCK EQUATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | EXCITED-STATES | INTEGRALS | ATOMS | COMPUTATION | EXCHANGE | GAUSSIAN-BASIS SETS | Specific gravity | Analysis

Journal Article

13.
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Structure preserving parallel algorithms for solving the Bethe–Salpeter eigenvalue problem

Linear Algebra and Its Applications, ISSN 0024-3795, 01/2016, Volume 488, pp. 148 - 167

The Bethe–Salpeter eigenvalue problem is a dense structured eigenvalue problem arising from discretized Bethe–Salpeter equation in the context of computing...

Hamiltonian eigenvalue problems | Bethe–Salpeter equation | Parallel algorithms | Structure preserving algorithms | Tamm–Dancoff approximation | Bethe-Salpeter equation | Tamm-Dancoffapproximation | MATHEMATICS | MATHEMATICS, APPLIED | IMPLEMENTATION | MINIMIZATION PRINCIPLES | Tamm-Dancoff approximation | SOFTWARE | Analysis | Algorithms | Mathematics - Numerical Analysis | MATHEMATICS AND COMPUTING

Hamiltonian eigenvalue problems | Bethe–Salpeter equation | Parallel algorithms | Structure preserving algorithms | Tamm–Dancoff approximation | Bethe-Salpeter equation | Tamm-Dancoffapproximation | MATHEMATICS | MATHEMATICS, APPLIED | IMPLEMENTATION | MINIMIZATION PRINCIPLES | Tamm-Dancoff approximation | SOFTWARE | Analysis | Algorithms | Mathematics - Numerical Analysis | MATHEMATICS AND COMPUTING

Journal Article

Journal of Physics G: Nuclear and Particle Physics, ISSN 0954-3899, 08/2016, Volume 43, Issue 9

Journal Article

Theoretical Chemistry Accounts, ISSN 1432-881X, 10/2018, Volume 137, Issue 10, pp. 1 - 17

To shed light on the spectroscopic energy-smearing mechanism of the recently developed technique for multi-element analysis (e.g., forensic tests on artworks),...

Plume laser-induced fluorescence | Atomic/Molecular Structure and Spectra | Coupled-cluster theory | Dissociation energy | Time-dependent density-functional theory | Electronic structure calculations | Theoretical and Computational Chemistry | Chemistry | Ab initio | DFT | Physical Chemistry | Electronic spectroscopy | Beryllium | Tamm–Dancoff approximation | Inorganic Chemistry | Organic Chemistry | NOBEL LECTURE | ELEMENTAL ANALYSIS | AB-INITIO | LASER-INDUCED FLUORESCENCE | CHEMISTRY, PHYSICAL | MOLECULAR-EXCITATION ENERGIES | MULTIELEMENT ANALYSIS | COUPLED-CLUSTER | Tamm-Dancoff approximation | DENSITY FUNCTIONALS | FUNCTIONAL RESPONSE THEORY | ELECTRONIC-STRUCTURE | Fluorescence | Optical properties | Analysis | Force and energy

Plume laser-induced fluorescence | Atomic/Molecular Structure and Spectra | Coupled-cluster theory | Dissociation energy | Time-dependent density-functional theory | Electronic structure calculations | Theoretical and Computational Chemistry | Chemistry | Ab initio | DFT | Physical Chemistry | Electronic spectroscopy | Beryllium | Tamm–Dancoff approximation | Inorganic Chemistry | Organic Chemistry | NOBEL LECTURE | ELEMENTAL ANALYSIS | AB-INITIO | LASER-INDUCED FLUORESCENCE | CHEMISTRY, PHYSICAL | MOLECULAR-EXCITATION ENERGIES | MULTIELEMENT ANALYSIS | COUPLED-CLUSTER | Tamm-Dancoff approximation | DENSITY FUNCTIONALS | FUNCTIONAL RESPONSE THEORY | ELECTRONIC-STRUCTURE | Fluorescence | Optical properties | Analysis | Force and energy

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 141, Issue 12, p. 124122

Quantum-chemical computational methods are benchmarked for their ability to describe conical intersections in a series of organic molecules and models of...

UNITARY-GROUP APPROACH | REFERENCED KOHN-SHAM | SELF-CONSISTENT-FIELD | SEMIEMPIRICAL METHODS | TAMM-DANCOFF APPROXIMATION | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | PHOTOINDUCED NONADIABATIC DYNAMICS | CIS-TRANS PHOTOISOMERIZATION | EXCITED-STATES | Models, Chemical | Organic Chemicals - chemistry | Ions | Stilbenes - chemistry | Photochemical Processes | Benzyl Compounds - chemistry | Imidazolines - chemistry | Quantum Theory | Algorithms | Styrene - chemistry | Computer Simulation | Butadienes - chemistry | Ketones - chemistry | Ethylenes - chemistry | Coupling (molecular) | Organic chemistry | Biological effects | Approximation | Quantum chemistry | Computation | Configuration interaction | Intersections | Photochemistry | or physical chemistry | Chemical Sciences | Theoretical and | CONFIGURATION INTERACTION | APPROXIMATIONS | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | COMPARATIVE EVALUATIONS | COUPLING | INTERACTIONS | SIMULATION | TIME DEPENDENCE | MOLECULES

UNITARY-GROUP APPROACH | REFERENCED KOHN-SHAM | SELF-CONSISTENT-FIELD | SEMIEMPIRICAL METHODS | TAMM-DANCOFF APPROXIMATION | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | PHOTOINDUCED NONADIABATIC DYNAMICS | CIS-TRANS PHOTOISOMERIZATION | EXCITED-STATES | Models, Chemical | Organic Chemicals - chemistry | Ions | Stilbenes - chemistry | Photochemical Processes | Benzyl Compounds - chemistry | Imidazolines - chemistry | Quantum Theory | Algorithms | Styrene - chemistry | Computer Simulation | Butadienes - chemistry | Ketones - chemistry | Ethylenes - chemistry | Coupling (molecular) | Organic chemistry | Biological effects | Approximation | Quantum chemistry | Computation | Configuration interaction | Intersections | Photochemistry | or physical chemistry | Chemical Sciences | Theoretical and | CONFIGURATION INTERACTION | APPROXIMATIONS | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | COMPARATIVE EVALUATIONS | COUPLING | INTERACTIONS | SIMULATION | TIME DEPENDENCE | MOLECULES

Journal Article