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Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Implementation and benchmark tests of the DFTB method and its application in the ONIOM method
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Density functional theory of time-dependent phenomena
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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
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Density-functional tight-binding for beginners
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Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers
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Time-dependent density-functional theory for molecules and molecular solids
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Combining long-range configuration interaction with short-range density functionals
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Time-dependent density functional theory for radicals
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Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals
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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions
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Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics
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Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2
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On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies
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Silicon Nanocrystal Functionalization: Analytic Fitting of DFTB Parameters
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DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
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Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni
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Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds
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Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
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An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium
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Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment
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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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Ground states of molecules. 38. The MNDO method. Approximations and parameters
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Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
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A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method
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Comparison of SCC-DFTB and NDDO-Based Semiempirical Molecular Orbital Methods for Organic Molecules
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Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective
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Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water
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Approximate density-functional calculations of spin densities in large molecular systems and complex solids
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Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
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A long-range correction scheme for generalized-gradient-approximation exchange functionals
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Adiabatic time-dependent density functional methods for excited state properties
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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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Time-dependent density functional theory: Past, present, and future
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Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model
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Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
inferredcites →https://doi.org/10.1063/1.2973541openalex-snapshot
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
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An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
inferredcites →https://doi.org/10.1080/00268979909482888openalex-snapshot
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
inferredcites →https://doi.org/10.1088/0953-8984/14/11/313openalex-snapshot
Atomistic simulations of complex materials: ground-state and excited-state properties
inferredcites →https://doi.org/10.1103/physrev.81.385openalex-snapshot
A Simplification of the Hartree-Fock Method
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Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
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Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
inferredcites →https://doi.org/10.1103/physrevb.63.085108openalex-snapshot
Tight-binding approach to time-dependent density-functional response theory
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Density-Functional Theory for Time-Dependent Systems
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Excitation Energies from Time-Dependent Density-Functional Theory
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Time-Dependent Density Functional Response Theory for Molecules
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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
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Data-driven approach for benchmarking DFTB-approximate excited state methods
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Charge transfer in mixed and segregated stacks of tetrathiafulvalene, tetrathianaphthalene and naphthalene diimide: a structural, spectroscopic and computational study
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TADF-based NIR-II semiconducting polymer dots for in vivo 3D bone imaging
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Theory and modeling of light-matter interactions in chemistry: current and future
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Anthracene derivatives with strong spin–orbit coupling and efficient high-lying reverse intersystem crossing beyond the El-Sayed rule
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Time-dependent density-functional tight-binding method with the third-order expansion of electron density
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Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
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Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
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Minimal auxiliary basis set for time-dependent density functional theory and comparison with tight-binding approximations: Application to silver nanoparticles
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All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework
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Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method
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Implementation of energy and gradient for the TDDFT-approximate auxiliary function (aas) method
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Optical and excited state properties of Au30(S-Adm)18 and Au38S2(S-Adm)20 nanoclusters: Accuracy from TD-DFT and TDDFT + TB approaches
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Implementation of analytical excited state gradients for open-shell systems in time-dependent density functional theory plus tight binding (TDDFT+TB) method
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Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems
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Density-functional tight-binding: basic concepts and applications to molecules and clusters
inferred← citeshttps://doi.org/10.1088/1361-648x/aa79e3openalex-snapshot
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inferred← citeshttps://doi.org/10.1103/physrevb.103.245102openalex-snapshot
Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations
inferred← citeshttps://doi.org/10.1109/ipdpsw63119.2024.00175openalex-snapshot
Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules
inferred← citeshttps://doi.org/10.1126/science.adk9227openalex-snapshot
Delocalized, asynchronous, closed-loop discovery of organic laser emitters
inferred← citeshttps://doi.org/10.1140/epjb/e2018-90223-5openalex-snapshot
Pulse shape and molecular orientation determine the attosecond charge migration in Caffeine
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Modelos moleculares para fotocélulas orgânicas baseadas em hidrocarbonetos poli-aromáticos
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inferred← citeshttps://doi.org/10.1515/chem-2022-0253openalex-snapshot
Structural and spectroscopic properties of voriconazole and fluconazole – Experimental and theoretical studies
inferred← citeshttps://doi.org/10.2139/ssrn.6991675openalex-snapshot
Computational Study of UV–Vis Absorption, Photolysis Thresholds, •OH Loss, and Radical-Initiated Fragmentation in C5H12O6 Isoprene-Derived Oxidation Products
inferred← citeshttps://doi.org/10.3390/ijms24010520openalex-snapshot
Structural and Spectroscopic Properties of Isoconazole and Bifonazole—Experimental and Theoretical Studies
inferred← citeshttps://doi.org/10.3390/ijms26136085openalex-snapshot
Structural and Spectroscopic Properties of Magnolol and Honokiol–Experimental and Theoretical Studies
inferred← citeshttps://doi.org/10.3390/molecules27196525openalex-snapshot
Anti-Symmetric Electromagnetic Interactions’ Response in Electron Circular Dichroism and Chiral Origin of Periodic, Complementary Twisted Angle in Twisted Bilayer Graphene
inferred← citeshttps://doi.org/10.3390/molecules28093744openalex-snapshot
Physical Mechanism of Nonlinear Spectra in Triangene
inferred← citeshttps://doi.org/10.3390/molecules29153610openalex-snapshot
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Stereoselective synthesis towards unnatural proline based amino acids
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دراسة تحقيقية لعناصر مختارة من الصف الأول للفلزات الانتقالية مع حمض الخليك إيميدازول بواسطة نظرية دالة الدالة للكشف عن سلوك العبور الغزلي المحتمل
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Is the RENP Process Probable for a Xe Atom Embedded in Quantum Solid?
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Non-adiabatic molecular dynamics of PAH-related complexes
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