Related papers: Advancing excited-state simulations for TADF emitt…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
In this work we propose a chemically-informed data-driven approach to benchmark the approximate density-functional tight-binding (DFTB) excited state (ES) methods that are currently available within the DFTB+ suite. By taking advantage of…
Donor-acceptor (D-A) type thermally activated delayed fluorescence (TADF), a key technology of proposed Gen3 organic light emitting diodes (OLEDs), is highly sensitive to the rigidity and polarity of the local environment. Specifically, the…
Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, 3D coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume…
Excited-state properties of highly correlated systems are key to understanding photosynthesis, luminescence, and the development of novel optical materials, but accurately capturing their interactions is computationally costly. We present…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
The Thomas-Fermi-Dirac (TFD) approximation and an sp3d5s* tight binding method were used to calculate the electronic properties of a delta-doped phosphorus layer in silicon. This self-consistent model improves on the computational…
Molecules which exhibit thermally activated delayed fluorescence (TADF) show great promise for use in efficient, environmentally-friendly OLEDs, and thus the design of new TADF emitters is an active area of research. However, when used in…
Organic light emitting diodes (OLEDs) based on thermally activated delayed fluorescence (TADF) can be highly efficient because of the conversion of non-radiative triplet to radiative singlet states by reverse intersystem crossing (RISC).…
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…
The computation of excited electronic states with commonly employed (approximate) methods is challenging, typically yielding states of lower quality than the corresponding ground state for a higher computational cost. In this work, we…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
The time-dependent density functional theory (TDDFT) has been broadly used to investigate the excited-state properties of various molecular systems. However, the current TDDFT heavily relies on outcomes from the corresponding ground-state…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
High-spin states in organic molecules offer promising tuneability for quantum technologies. Photogenerated quartet excitons are an extensively studied platform, but their applications are limited by the absence of optical read-out via…
Long-lived emissive materials based on room temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) are considered as the cornerstone of the development of optical sensors, security systems and solid-state…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…