We explore three specific approaches for speeding up the calculation of quantum time correlation functions needed for time-resolved electronic spectra. The first relies on finding a minimum set of sufficiently accurate electronic surfaces. The second increases the time step required for convergence of exact quantum simulations by using different split-step algorithms to solve the time-dependent Schrödinger equation. The third approach lowers the number of trajectories needed for convergence of approximate semiclassical dynamics methods.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.2533/chimia.2011.334 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Terahertz Saturable Absorption across Charge Separation in Photoexcited Monolayer Graphene/MoS Heterostructure.
J Phys Chem Lett
January 2025
Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, China.
Unveiling the nonlinear interactions between terahertz (THz) electromagnetic waves and free carriers in two-dimensional materials is crucial for the development of high-field and high-frequency electronic devices. Herein, we investigate THz nonlinear transport dynamics in a monolayer graphene/MoS heterostructure using time-resolved THz spectroscopy with intense THz pulses as the probe. Following ultrafast photoexcitation, the interfacial charge transfer establishes a nonequilibrium carrier redistribution, leaving free holes in the graphene and trapping electrons in the MoS.
View Article and Find Full Text PDFA simple automated assay format for measuring multiple immune checkpoint inhibitors.
J Pharm Biomed Anal
December 2024
Department of Medical Biochemistry, Oslo University Hospital, Oslo, Norway.
Immune checkpoint inhibitors (ICIs) have improved survival rates in oncology, but there is a rising concern for immune-related adverse health outcomes. Monitoring drug serum concentration would enable tailored dosing, however this strategy has not yet been evaluated for ICIs. Fully automated analyte capture assays with time-resolved fluorometry using protein A as tracer, were developed for three different ICIs; the cytotoxic T lymphocyte Antigen-4 (CTLA4) inhibitor ipilimumab (Yervoy; Bristol-Myers Squibb) and the Programmed Death-1 (PD-1) inhibitors nivolumab (Opdivo; Bristol-Myers Squibb) and pembrolizumab (Keytruda; Merck).
View Article and Find Full Text PDFDefining the Zone of Acute Peripheral Nerve Injury Using Fluorescence Lifetime Imaging in a Crush Injury Sheep Model.
J Hand Surg Am
January 2025
Hand and Upper Extremity Division of Plastic and Reconstructive Surgery, University of California Davis, Sacramento, CA.
Purpose: Current technologies to define the zone of acute peripheral nerve injury intraoperatively are limited by surgical experience, time, cumbersome electrodiagnostic equipment, and interpreter reliability. In this pilot study, we evaluated a real-time, label-free optical technique for intraoperative nerve injury imaging. We hypothesize that fluorescence lifetime imaging (FLIm) will detect a difference between the time-resolved fluorescence signatures for acute crush injuries versus uninjured segments of peripheral nerves in sheep.
View Article and Find Full Text PDFSimulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions.
J Chem Theory Comput
January 2025
HUN-REN Wigner Research Centre for Physics, P.O. Box 49, H-1525 Budapest, Hungary.
Article Synopsis
- The study evaluates different DFT and TD-DFT methods for simulating ultrafast excited-state dynamics in Fe(II) complexes.
- The research uses time-resolved X-ray emission spectroscopy data from specific iron complexes to benchmark simulation results between metal-to-ligand charge-transfer (MLCT) and metal-centered (MC) states.
- Findings suggest that the choice of DFT/TD-DFT method significantly impacts simulation accuracy, with B3LYP* and TPSSh performing best in matching experimental dynamics.
Spatiotemporal Spectroscopy of Fast Excited-State Diffusion in 2D Covalent Organic Framework Thin Films.
J Am Chem Soc
January 2025
Department of Chemistry and Center for NanoScience (CeNS), University of Munich (LMU), Butenandtstraße 5-13, Munich 81377, Germany.
Covalent organic frameworks (COFs), crystalline and porous conjugated structures, are of great interest for sustainable energy applications. Organic building blocks in COFs with suitable electronic properties can feature strong optical absorption, whereas the extended crystalline network can establish a band structure enabling long-range coherent transport. This peculiar combination of both molecular and solid-state materials properties makes COFs an interesting platform to study and ultimately utilize photoexcited charge carrier diffusion.
View Article and Find Full Text PDFWant 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!