Article
Chemistry, Multidisciplinary
Yixiang Cao, Mathew D. Halls, Tati Reddy Vadicherla, Richard A. Friesner
Summary: The study successfully implemented pseudospectral density-functional theory (DFT) with long-range corrected DFT functionals in the Jaguar software, demonstrating good accuracy and efficiency in various calculations. Timing benchmarks showed significant speedups in calculations for fullerene S-1 excitation energies compared to the conventional spectral (CS) method.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Wenna Ai, Wei-Hai Fang, Neil Qiang Su
Summary: This study focuses on the range-separated correlation in long-range corrected hybrid functionals, presenting a theory on its derivation and proving its reliability and effectiveness. The new functional proposed in this work outperforms the traditional LC-BLYP method in various tests and maintains important properties of the XC potential.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Siriluk Kanchanakungwankul, Donald G. Truhlar
Summary: The study compared the accuracy of several long-range-corrected hybrid meta functionals, with the results showing that Minnesota LC-hybrid meta functionals have the smallest mean absolute deviation in the ionization energy theorem VIE test, while the LC-omega HPBE functional also performed well in this regard.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Serin Lee, Giseung Lee, Sanggil Park, Daniel Yim, Taeeun Yim, Jinho Kim, Hyungjun Kim
Summary: Based on long-range corrected density functional theory, a theoretical protocol is suggested for accurately estimating the 2e2p reduction potential of ethyl 2-phenylazocarboxylate derivatives. The suggested protocol can accurately predict the reduction potential and further improvements can be achieved by tuning the range-split parameter.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Richard Einsele, Joscha Hoche, Roland Mitric
Summary: In this paper, a new method for efficiently calculating electronically excited states in large molecular assemblies is presented. The method combines the FMO-LC-DFTB method with an excitonic Hamiltonian to account for electronic coupling between different types of excitons. The accuracy and efficiency of the method are evaluated by comparing it with the full LC-TD-DFTB method, and very good agreement is found. The method's computational scaling is explored for different systems, and its applicability is demonstrated for pentacene crystal models consisting of hundreds of molecules.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Guido Giachetti, Nicolo Defenu, Stefano Ruffo, Andrea Trombettoni
Summary: The article discusses the effect of long-range decaying couplings on the BKT transition, revealing a phase diagram far richer than the short-range scenario, with a quasiordered phase existing between a symmetry broken phase and a disordered phase.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Kimihiko Hirao, Han-Seok Bae, Jong-Won Song, Bun Chan
Summary: Long-range-corrected (LC) functionals were investigated for their applicability to a Kohn-Sham (KS) Koopmans'-type theorem. The study found that optimally tuned LC functionals, when combined with appropriate exchange-correlation functionals, accurately predicted the ionization potential of outer valence levels, comparable to highly accurate ab initio theory. However, the accuracy was lower for inner valence and core levels. Overall, the method represents an effective one-electron orbital theory with a simple formulation and practical application.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Materials Science, Multidisciplinary
Rita Maji, Elena Degoli, Monica Calatayud, Valerie Veniard, Eleonora Luppi
Summary: Currently, the most accurate method to describe excitons in solids is GW-BSE, but the computation cost has led to the alternative use of TDDFT. Long-range corrected exchange-correlation kernels and range-separated hybrid functionals are the most efficient strategies to describe optical spectra in TDDFT. This study compares their performance for describing excitons in solids and provides new perspectives for theoretical developments of these functionals.
Article
Optics
Michael Peper, Martin Trautmann, Johannes Deiglmayr
Summary: We propose a mechanism for detecting photoassociated long-range Rydberg molecules via pulsed-field ionization, where ionic products from the decay of a long-range Rydberg molecule modify the excitation spectrum of surrounding ground-state atoms, facilitating the excitation of more atoms into Rydberg states. This ion-mediated excitation mechanism, known as Coulomb antiblockade, does not discriminate between long-range Rydberg molecules and isolated Rydberg atoms during ionization, resulting in the detected number of atomic ions not being proportional to the number of long-range Rydberg molecules present.
Article
Chemistry, Physical
Alastair J. A. Price, Kyle R. Bryenton, Erin R. Johnson
Summary: In this study, the authors discuss the optimal requirements for the base functional and dispersion correction to accurately account for non-bonded repulsion and dispersion attraction. They emphasize the importance of having a dispersionless, numerically stable base functional with minimal delocalization error, as well as a dispersion correction that includes finite damping, higher-order pairwise dispersion terms, and electronic many-body effects. These criteria are crucial for avoiding error cancellation and obtaining correct results based on accurate physics principles.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Condensed Matter
Kimihiko Hirao, Han-Seok Bae, Jong-Won Song, Bun Chan
Summary: In this study, the Kohn-Sham density functional theory with long-range correction was used to estimate the valence ionization potentials of a group of small molecules. The results were compared with other methods, and it was found that the optimized functional performed better in estimating the valence level ionization potentials. The method was also reasonably accurate for outer valence orbitals but less accurate for core ionization energies.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Umut Ozuguzel, Adelia J. A. Aquino, Reed Nieman, Shelley D. Minteer, Carol Korzeniewski
Summary: TDDFT is applied to investigate the spectroscopic properties of MV2+ and MV·+, and the results are in good agreement with experiments. This study advances the understanding of the electronic properties of organic redox mediators and has implications in renewable energy applications. The findings also provide guidance for interpreting electronic absorption and Raman spectra of ions.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Montgomery Gray, John M. Herbert
Summary: This study demonstrates that essentially identical results can be obtained using a fast, convenient, and automated tuning procedure based on the size of the exchange hole. In conjunction with extended (X)SAPT methods that improve the dispersion description, this procedure achieves benchmark-quality interaction energies without the hassle of system-specific tuning.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Ying Wei, Cheng-Ze Han, Yi Liu, Li-Wei Liu, Guang-Yue Li
Summary: In this study, the sensing mechanism of a hemicyanine-based fluorescence probe for reactive oxidative species was investigated using the TDDFT method. The results showed that the probe molecule went through a TICT process leading to fluorescence quenching, while the oxidation product displayed strong fluorescence due to the long-range substituent effect.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Priscila A. Lanza, Diego Dusso, Leandro D. Mena, Alejandro R. Parise, Laura Moyano, Carlos A. Chesta, D. Mariano A. Vera
Summary: Troger's bases have shown great potential in various fields and a series of asymmetrically substituted derivatives displayed unexpected pull-push behavior. Computational study shed light on the photophysical properties and accurate prediction of absorption and emission spectra was obtained using a modified version of the CAM-B3LYP functional.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)