We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal cluster cumulant theory of Mukherjee and co-workers [ Chem. Phys. Lett. 1992 , 192 , 55 -61 ; Phys. Rev. E 1993 , 48 , 3373 -3389 ; Chem. Phys. Lett. 2001 , 335 , 281 -288 ; Chem. Phys. Lett. 2002 , 352 , 63 -69 ; Int. J. Mod. Phys. B 2003 , 17 , 5367 -5377 ]. Our derivation of the finite-temperature theory highlights connections to perturbation theory and to zero-temperature coupled cluster theory. We show explicitly how the finite-temperature coupled cluster singles and doubles amplitude equations can be derived in analogy with the zero-temperature theory and how response properties can be efficiently computed using a variational Lagrangian. We discuss the implementation for realistic systems and showcase the potential utility of the method with calculations of the exchange correlation energy of the uniform electron gas under warm dense matter conditions.
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http://dx.doi.org/10.1021/acs.jctc.8b00773 | DOI Listing |
J Allergy Clin Immunol
January 2025
Departments of Pediatrics and Medicine, University of Wisconsin School of Medicine and Public Health, Madison, WI.
Background: Rhinoconjunctivitis phenotypes are conventionally described based on symptom severity, duration and seasonality and aeroallergen sensitization. It is not known whether these phenotypes fully reflect the patterns of symptoms seen at a population level.
Objective: To identify phenotypes of rhinoconjunctivitis based on symptom intensity and seasonality using an unbiased approach and to compare their characteristics.
Prev Vet Med
December 2024
School of Veterinary Medicine and Science, University of Nottingham, Sutton Bonington Campus, Leicestershire LE12 5RD, United Kingdom.
Paratuberculosis (Johne's disease), caused by Mycobacterium avium subsp. paratuberculosis (MAP), is a common, economically-important and potentially zoonotic contagious disease of cattle, with worldwide distribution. Disease management relies on identification of animals which are at high-risk of being infected or infectious.
View Article and Find Full Text PDFAnal Chem
January 2025
State Key Laboratory for Manufacturing Systems Engineering, School of Instrument Science and Techonology, Xi'an Jiaotong University, Xi'an 710054, China.
Infectious diseases, especially respiratory infections, have been significant threats to human health. Therefore, it is essential to develop rapid, portable, and highly sensitive diagnostic methods for their control. Herein, a short-time preamplified, one-pot clustered regularly interspaced short palindromic repeats (CRISPR) nucleic acid detection method (SPOC) is developed by combining the rapid recombinase polymerase amplification (RPA) with CRISPR-Cas12a to reduce the mutual interference and achieve facile and rapid molecular diagnosis.
View Article and Find Full Text PDFPhys 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 PDFSci Adv
January 2025
Howard Hughes Medical Institute, Brandeis University, Waltham, MA 02453, USA.
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