In this article, we prove the one-to-one correspondence between vector potentials and particle and current densities in the context of master equations with arbitrary memory kernels, therefore extending time-dependent current-density functional theory (TD-CDFT) to the domain of generalized many-body open quantum systems (OQS). We also analyse the issue of A-representability for the Kohn-Sham (KS) scheme proposed by D'Agosta and Di Ventra for Markovian OQS [Phys. Rev. Lett. 2007, 98, 226403] and discuss its domain of validity. We suggest ways to expand their scheme, but also propose a novel KS scheme where the auxiliary system is both closed and non-interacting. This scheme is tested numerically with a model system, and several considerations for the future development of functionals are indicated. Our results formalize the possibility of practising TD-CDFT in OQS, hence expanding the applicability of the theory to non-Hamiltonian evolutions.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/b903064f | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Influence of Curvature on the Physical Properties and Reactivity of Triplet Corannulene Nitrene.
J Am Chem Soc
December 2024
Department of Chemistry, University of Cincinnati, Cincinnati, Ohio 45221-0172, United States.
Although nitrene chemistry is promising for the light-induced modification of organic compounds, the reactivity of large polycyclic aromatic compounds and the effects of their curvature remain unexplored. Irradiation of azidocorannulene () in methanol/acetonitrile followed by HCl addition produced diastereomers and . Azirine is apparently trapped by methanol to form diastereomeric acetal derivatives that are hydrolyzed with HCl to yield and '.
View Article and Find Full Text PDFFasting regulates expression of voltage-gated Na+ channel Nav1.3 in subfornical organ.
Biochem Biophys Res Commun
December 2024
University of Manitoba, Department of Biological Sciences, Winnipeg, MB, Canada, R3X0B5. Electronic address:
The subfornical organ (SFO) is a sensory circumventricular organ of the central nervous system and plays a key role in regulation of a number of homeostatic processes because of its ability to detect and respond to circulating signals and communication to homeostatic control centres. A previous study reported a change in expression of 687 transcripts in rat SFO following a 48h fast; of particular interest was the observed downregulation of the transcript encoding the Nav1.3 voltage-gated Na channel.
View Article and Find Full Text PDFEngineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study.
Phys Chem Chem Phys
December 2024
Computational and Theoretical Chemistry Group, Department of Chemistry & Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh-160014, India.
This work presents a systematic investigation of porphyrin sensitizers for application in dye-sensitized solar cells (DSSCs). Density functional theory calculations, including both static and time-dependent methods, were employed to evaluate a series of candidate dyes for their potential to achieve high power conversion efficiency. The well-established SM315 dye, known for its record-breaking PCE of 13%, was adopted as a reference point.
View Article and Find Full Text PDFEvolution of Ultrathin CoFe-Nanomesh for Oxygen Evolution Reaction: From Slit Pores to Ink-Bottle Pores.
Chem Asian J
November 2024
Department of Chemistry, Indian Institute of Science Education and Research (IISER) Bhopal, Bhopal-bypass Road, Bhauri, Bhopal, MP, 462066, India.
Article Synopsis
- The study identifies the time-dependent mechanism for creating CoFe(OH)-t nanomesh, which is crucial for developing an effective catalyst for the oxygen evolution reaction (OER).
- Utilizing 2-ethyl imidazole as an etching agent, the research showed that the nanomesh transformed from layered structures to uniform ink-bottle pores over 24 hours, optimizing pore size for catalytic efficiency.
- The best-performing catalyst, CoFe(OH)-24 h, achieved outstanding electrochemical metrics including a 330 mV overpotential and demonstrated excellent stability with high average current density during prolonged electrolysis.
Co-complexes on modified graphite surface for steady green hydrogen production from water at neutral pH.
Front Chem
September 2024
Department of Organic Chemistry, Arrhenius Laboratory Stockholm University, Stockholm, Sweden.
Article Synopsis
- - Green hydrogen is a promising clean energy source derived from water, efficiently storing electrical energy from renewable sources like wind and solar, but direct production from neutral water is difficult due to low proton concentration.
- - Researchers developed three new molecular electrodes using cobalt-based electrocatalysts with different ligands (porphyrin, phthalocyanine, and corrin) on modified graphite, with the Co-porphyrin electrode showing the highest efficiency for water reduction.
- - The Co-porphyrin electrode demonstrated significant improvements in hydrogen production potential over time and maintained consistent hydrogen generation during testing, with the best turnover frequency noted among the three electrodes tested.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!