TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Nano-scaled hydrophobic confinement of aqueous electrolyte by a nonionic amphiphilic polymer for long-lasting and wide-temperature Zn-based energy storage
B Niu, Z Li, D Luo, X Ma, Q Yang, YE Liu… - Energy & …, 2023 - pubs.rsc.org
Aqueous Zn-ion devices comprising a Zn-metal anode constitute an emerging class of next-
generation energy storage devices with the growing demand for renewable energies. Over …
generation energy storage devices with the growing demand for renewable energies. Over …
Adiabatic time-dependent density functional methods for excited state properties
F Furche, R Ahlrichs - The Journal of chemical physics, 2002 - pubs.aip.org
There is a broad interest in properties of electronic excited states ranging from spectroscopy
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …
Time-dependent density functional theory for molecules in liquid solutions
A procedure based on the polarizable continuum model (PCM) has been applied to
reproduce solvent effects on electronic spectra in connection with the time-dependent …
reproduce solvent effects on electronic spectra in connection with the time-dependent …
A long-range-corrected time-dependent density functional theory
We apply the long-range correction (LC) scheme for exchange functionals of density
functional theory to time-dependent density functional theory (TDDFT) and examine its …
functional theory to time-dependent density functional theory (TDDFT) and examine its …
High-performance light-emitting diodes based on carbene-metal-amides
Organic light-emitting diodes (OLEDs) promise highly efficient lighting and display
technologies. We introduce a new class of linear donor-bridge-acceptor light-emitting …
technologies. We introduce a new class of linear donor-bridge-acceptor light-emitting …
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals
Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
Extensive TD-DFT benchmark: singlet-excited states of organic molecules
D Jacquemin, V Wathelet, EA Perpete… - Journal of Chemical …, 2009 - ACS Publications
Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been
carried out in order to obtain a statistically meaningful analysis of the merits of a large …
carried out in order to obtain a statistically meaningful analysis of the merits of a large …
Accurate computation of quantum excited states with neural networks
We present an algorithm to estimate the excited states of a quantum system by variational
Monte Carlo, which has no free parameters and requires no orthogonalization of the states …
Monte Carlo, which has no free parameters and requires no orthogonalization of the states …