Zobrazeno 1 - 10
of 501
pro vyhledávání: '"Reimers, Jeffrey R."'
Optimizing density-functional theory (DFT) and G0W0 calculations present coupled problems as orbitals from DFT are needed as G0W0 starting points. Applied to 341 two-dimensional (2D) materials, we demonstrate that CAM-B3LYP provides minimal changes i
Externí odkaz:
http://arxiv.org/abs/2307.03933
Autor:
Musen, Li, Purchase, Robin, Safari, Parvin, Judd, Martyna, Barker, Emily C., Reimers, Jeffrey R., Cox, Nicholas, Low, Paul J., Krausz, Elmars
Prussian blue was the world's first synthetic dye. Its structural, optical and magnetic properties have led to many applications in technology and medicine, and provide paradigms for understanding coordination polymers, framework materials and mixed-
Externí odkaz:
http://arxiv.org/abs/2307.03883
Autor:
Gera, Tarun, Chen, Lipeng, Eisfeld, Alex, Reimers, Jeffrey R., Taffet, Elliot J., Raccah, Doran I. G. B.
In this paper, we present a new method for calculating linear absorption spectra for large molecular aggregates, called dyadic adaptive HOPS (DadHOPS). This method combines the adaptive HOPS (adHOPS) framework, which uses locality to improve computat
Externí odkaz:
http://arxiv.org/abs/2301.03718
Publikováno v:
J. Comput. Chem. 2021, 42, 1486-1497
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in Materials Science are rare. We describe an implementat
Externí odkaz:
http://arxiv.org/abs/2102.07292
Autor:
Reimers, Jeffrey R., Shen, Jun, Kianinia, Mehran, Bradac, Carlo, Aharonovich, Igor, Ford, Michael J., Piecuch, Piotr
Publikováno v:
Phys. Rev. B 102, 144105 (2020)
Extensive photochemical and spectroscopic properties of the $V_B^-$ defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with recently observed optically-detected magnetic resonance is most likely of
Externí odkaz:
http://arxiv.org/abs/2006.16474
Publikováno v:
Phys. Rev. B 102, 144104 (2020)
The $V_N N_B$ defect in hexagonal boron nitride (h-BN), comprising a nitrogen vacancy adjacent to a nitrogen-for-boron substitution, is modelled in regard to its possible usefulness in a nanophotonics device. The modelling is done on both a simple mo
Externí odkaz:
http://arxiv.org/abs/2006.16459
Publikováno v:
J. Phys. Chem. C 2020, Volume 124, Page 21178
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basics needs for reliable calculations, we consider a mode
Externí odkaz:
http://arxiv.org/abs/2006.16454
Publikováno v:
Chemical Science 2022, 13, 1492-1503
Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed materials-science com
Externí odkaz:
http://arxiv.org/abs/2006.16463
Autor:
Mendelson, Noah, Chugh, Dipankar, Reimers, Jeffrey R., Cheng, Tin S., Gottscholl, Andreas, Long, Hu, Mellor, Christopher J., Zettl, Alex, Dyakonov, Vladimir, Beton, Peter H., Novikov, Sergei V., Jagadish, Chennupati, Tan, Hark Hoe, Ford, Michael J., Toth, Milos, Bradac, Carlo, Aharonovich, Igor
Single photon emitters (SPEs) in hexagonal boron nitride (hBN) have garnered significant attention over the last few years due to their superior optical properties. However, despite the vast range of experimental results and theoretical calculations,
Externí odkaz:
http://arxiv.org/abs/2003.00949
Crystal defects in the two-dimensional insulator hexagonal boron nitride (hBN) can host localised electronic states that are candidates for applications in quantum technology, yet the precise chemical and structural nature of the defects measured in
Externí odkaz:
http://arxiv.org/abs/1912.07816