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Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction.
J Chem Phys
January 2025
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Time-resolved spectroscopy is an important tool for probing photochemically induced nonequilibrium dynamics and energy transfer. Herein, a method is developed for the ab initio simulation of vibronic spectra and dynamical processes. This framework utilizes the recently developed nuclear-electronic orbital time-dependent configuration interaction (NEO-TDCI) approach, which treats all electrons and specified nuclei quantum mechanically on the same footing.
View Article and Find Full Text PDFHeat Transport Hysteresis Generated Through Frequency Switching of a Time-Dependent Temperature Gradient.
Entropy (Basel)
December 2024
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
A stochastic energetics framework is applied to examine how periodically shifting the frequency of a time-dependent oscillating temperature gradient affects heat transport in a nanoscale molecular model. We specifically examine the effects that frequency switching, i.e.
View Article and Find Full Text PDFExtracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis.
Sci Rep
January 2025
Department of Metallurgical Engineering and Materials Science, Indian Institute of Technology Bombay, Mumbai, Maharashtra, 400076, India.
Nanomechanical responses (force-time profiles) of crystal lattices under deformation exhibit random critical jumps, reflecting the underlying structural transition processes. Despite extensive data collection, interpreting dynamic critical responses and their underlying mechanisms remains a significant challenge. This study explores a microscopic theoretical approach to analyse critical force fluctuations in martensitic transitions.
View Article and Find Full Text PDFSimulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG).
J Chem Theory Comput
January 2025
Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, United States.
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift.
View Article and Find Full Text PDFHidden domain boundary dynamics toward crystalline perfection.
Proc Natl Acad Sci U S A
January 2025
Department of Materials Science and Engineering, Stanford University, Stanford, CA 94305.
A central paradigm of nonequilibrium physics concerns the dynamics of heterogeneity and disorder, impacting processes ranging from the behavior of glasses to the emergent functionality of active matter. Understanding these complex mesoscopic systems requires probing the microscopic trajectories associated with irreversible processes, the role of fluctuations and entropy growth, and the timescales on which nonequilibrium responses are ultimately maintained. Approaches that illuminate these processes in model systems may enable a more general understanding of other heterogeneous nonequilibrium phenomena, and potentially define ultimate speed and energy cost limits for information processing technologies.
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