We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [A. F. White and G. K.-L. Chan, J. Chem. Theory Comput. 15, 6137-6253 (2019)] to include a time-dependent orbital basis. When chosen to minimize the action, such a basis restores local and global conservation laws (Ehrenfest's theorem) for all one-particle properties while remaining energy conserving for time-independent Hamiltonians. We present the time-dependent Keldysh orbital-optimized coupled cluster doubles method in analogy with the formalism for zero-temperature dynamics, extended to finite temperatures through the time-dependent action on the Keldysh contour. To demonstrate the conservation property and understand the numerical performance of the method, we apply it to several problems of non-equilibrium finite-temperature dynamics: a 1D Hubbard model with a time-dependent Peierls phase, laser driving of molecular H, driven dynamics in warm-dense silicon, and transport in the single impurity Anderson model.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0059257 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Nonreciprocal Alignment Induces Asymmetric Clustering in Active Mixtures.
Phys Rev Lett
December 2024
Institut für Theoretische Physik, Hardenbergstraße 36, Technische Universität Berlin, D-10623 Berlin, Germany.
Heterogeneity is ubiquitous in biological and synthetic active matter systems that are inherently out of equilibrium. Typically, such active mixtures involve not only conservative interactions between the constituents but also nonreciprocal couplings, whose full consequences for the collective behavior still remain elusive. Here, we study a minimal active nonreciprocal mixture with both symmetric isotropic and nonreciprocal polar interactions.
View Article and Find Full Text PDFTranscriptomic DN3 clock neuron subtypes regulate sleep.
Sci Adv
January 2025
Howard Hughes Medical Institute, Brandeis University, Waltham, MA 02453, USA.
Circadian neurons within animal brains orchestrate myriad physiological processes and behaviors, but the contribution of these neurons to the regulation of sleep is not well understood. To address this deficiency, we leveraged single-cell RNA sequencing to generate a comprehensive census of transcriptomic cell types of clock neurons. We focused principally on the enigmatic DN3s, which constitute most fly brain clock neurons and were previously almost completely uncharacterized.
View Article and Find Full Text PDFContinuum limit of the adaptive Kuramoto model.
Chaos
January 2025
Centre for Mathematical Science, Lund University, Märkesbacken 4, 223 62 Lund, Sweden.
We investigate the dynamics of the adaptive Kuramoto model with slow adaptation in the continuum limit, N→∞. This model is distinguished by dense multistability, where multiple states coexist for the same system parameters. The underlying cause of this multistability is that some oscillators can lock at different phases or switch between locking and drifting depending on their initial conditions.
View Article and Find Full Text PDFOverexpression of miR17 ~ 92 in Myeloid Cells in Mice Increased Bone Mass Through Reduced Bone Resorption and Increased Bone Formation in Sex-Dependent Manner.
Calcif Tissue Int
January 2025
Jerry L. Pettis Memorial VA Medical Center, VA Loma Linda Healthcare System, Loma Linda, CA, USA.
This study assessed the feasibility of miR17 ~ 92-based antiresorptive strategy by determining the effects of conditional transgenic (cTG) overexpression of miR17 ~ 92 in myeloid cells on bone and osteoclasts. Osteoclasts of male and female cTG mutant mice each showed 3- to fivefold overexpression of miR17 ~ 92 cluster genes compared to those of age- and sex-matched wildtype (WT) littermates. Male but not female cTG mutant mice had more trabecular and cortical bones as well as lower bone resorption reflected by reduction in osteoclast number and resorbing surface.
View Article and Find Full Text PDFA city perspective on the arduous task of emission-growth balance: decoupling and decomposition analysis in Chinese cities.
Environ Sci Pollut Res Int
January 2025
School of Management, Tianjin University of Commerce, Tianjin, 300134, China.
Decoupling economic growth and carbon emissions is essential to a sustainable high-quality development. As a small unit of the engine of development, more research has begun to focus on city-level issues. In order to fill the gaps in the decoupling research at the city level covering the whole nationwide, this paper applied the bottom-up method to calculate 282 cities' carbon emissions according to China's city-level panel data of terminal energy consumption, and combined Tapio decoupling with LMDI decomposition model to analyze cities' decoupling status and its driving factors.
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!