Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photoinduced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron correlation remains challenging. Quantum computers are poised to facilitate the simulation of such systems, and recently, a quantum linear response formulation (qLR) was introduced [Kumar et al., , , 9136-9150]. To apply qLR to near-term quantum computers beyond a minimal basis set, we here introduce a resource-efficient qLR theory, using a truncated active-space version of the multiconfigurational self-consistent field LR ansatz. Therein, we investigate eight different near-term qLR formalisms that utilize novel operator transformations that allow the qLR equations to be performed on near-term hardware. Simulating excited state potential energy curves and absorption spectra for various test cases, we identify two promising candidates, dubbed "proj LRSD" and "all-proj LRSD".
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http://dx.doi.org/10.1021/acs.jctc.3c01402 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry, Brandeis University, 415 South Street, Waltham, Massachusetts 02453, United States.
The photocatalytic efficiency of materials such as graphene and noble metal nanoclusters depends on their plasmon lifetimes. Plasmon dephasing and decay in these materials is thought to occur on ultrafast time scales, ranging from a few femtoseconds to hundreds of femtoseconds and longer. Here we focus on understanding the dephasing and decay pathways of excited states in small lithium and silver clusters and in plasmonic states of the π-conjugated molecule anthracene, providing insights that are crucial for interpreting optical properties and photophysics.
View Article and Find Full Text PDFPNAS Nexus
January 2025
Department of Mathematics and Statistics, University of Massachusetts Amherst, Amherst, MA 01002, USA.
Every protein progresses through a natural lifecycle from birth to maturation to death; this process is coordinated by the protein homeostasis system. Environmental or physiological conditions trigger pathways that maintain the homeostasis of the proteome. An open question is how these pathways are modulated to respond to the many stresses that an organism encounters during its lifetime.
View Article and Find Full Text PDFJ Sci Food Agric
January 2025
Department of Animal, Veterinary and Food Sciences, University of Idaho, Moscow, ID, USA.
Background: Determining the optimum water absorption capacity of gluten-free flours for an improved breadmaking process has been a challenge because there is no standard method. In the present study, large amplitude oscillatory shear (LAOS) tests were performed to explore the impact of different levels of added water on non-linear viscoelastic response of soy flour dough in comparison to wheat flour dough at a consistency of 500 BU.
Results: Among the LAOS parameters, large strain modulus (G') and large strain rate viscosity (η') were found to better probe the impact of added water amount on non-linear viscoelastic properties of soy flour dough.
Ren Fail
December 2025
State Key Laboratory of Traditional Chinese Medicine Syndrome, The First Affiliated Hospital, Guangzhou University of Chinese Medicine, Guangzhou, China.
Background: While there are numerous benefits to tea consumption, its long-term impact on patients with chronic kidney disease (CKD) remains unclear.
Method: Our analysis included 17,575 individuals with CKD from an initial 45,019 participants in the National Health and Nutrition Examination Survey (NHANES) (1999-2018). Individuals with extreme dietary habits, pregnancy, or non-CKD conditions were excluded.
BMJ Open
December 2024
Center for Cancer Control and Statistics, Osaka International Cancer Institute, Osaka, Japan.
Objectives: This study aims to explore the relationship between the combined experiences of COVID-19 infection in individuals and their family members and the resulting fear of COVID-19, with a focus on the severity of symptoms and various sociodemographic factors.
Design: Longitudinal survey study.
Setting: The Japan COVID-19 and Society Internet Survey (JACSIS), a large-scale web panel survey administered in Japan.
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