We propose an estimator that allows us to calculate the value of a simple system's partition function using finite sampling. The core idea is to neglect the contribution from high energy microstates, which are difficult to be sampled properly, and then calculate a volume correction term to compensate for this. As a proof of concept, the estimator is applied to calculate the partition function for several model systems, ranging from a simple harmonic oscillator to a Lennard-Jones fluid with hundreds of particles. Our results agree well with the numerically exact solutions or reference data, demonstrating that efficiently estimating partition functions for the studied example cases is possible and computationally affordable.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0237340 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Examining ozone effects on the tropical C crop .
PeerJ
January 2025
College of Science & Engineering and Centre for Tropical Environmental and Sustainability Science, James Cook University of North Queensland, Cairns, Queensland, Australia.
Ozone (O), a major air pollutant, can negatively impact plant growth and yield. While O impacts have been widely documented in crops such as wheat and soybean, few studies have looked at the effects of O on sorghum, a C plant and the fifth most important cereal crop worldwide. We exposed grain sorghum ( cv.
View Article and Find Full Text PDFAccelerating Fock Build via Hybrid Analytical-Numerical Integration.
J Phys Chem A
January 2025
Qingdao Institute for Theoretical and Computational Sciences and Center for Optics Research and Engineering, Shandong University, Qingdao 266237, P. R. China.
A hybrid analytical-numerical integration scheme is introduced to accelerate the Fock build in self-consistent field (SCF) and time-dependent density functional theory (TDDFT) calculations. To evaluate the Coulomb matrix [], the density matrix is first decomposed into two parts, the superposition of atomic density matrices and the rest = -. While [] is evaluated analytically, [] is evaluated fully numerically [with the multipole expansion of the Coulomb potential (MECP)] during the SCF iterations.
View Article and Find Full Text PDFPredicting Hospitalization in Older Adults Using Machine Learning.
Geriatrics (Basel)
January 2025
School of Telematics, University of Colima, Colima 28040, Mexico.
: Hospitalization among older adults is a growing challenge in Mexico due to the high prevalence of chronic diseases and limited public healthcare resources. This study aims to develop a predictive model for hospitalization using longitudinal data from the Mexican Health and Aging Study (MHAS) using the random forest (RF) algorithm. : An RF-based machine learning model was designed and evaluated under different data partition strategies (ST) with and without variable interaction.
View Article and Find Full Text PDFMultilevel Analysis of Ground Beetle Responses to Forest Management: Integrating Species Composition, Morphological Traits and Developmental Instability.
Ecol Evol
January 2025
Department of Zoology, Fisheries, Hydrobiology and Apiculture, Faculty of Agronomy Mendel University in Brno Brno Czech Republic.
This study evaluates the response of ground beetle (Coleoptera: Carabidae) assemblage to forest management practices by integrating species composition, body traits, wing morphology and developmental instability. Traditional approaches that rely on averaged identity-based descriptors often overlook phenotypic plasticity and functional trait variability, potentially masking species-specific responses to environmental changes. To address this, we applied a three-layered analytical approach to address this gap, utilising ground beetle occurrence and morphological trait data from Podyjí National Park, Czech Republic.
View Article and Find Full Text PDFAll species must partition resources among the processes that underly growth, survival, and reproduction. The resulting demographic trade-offs constrain the range of viable life-history strategies and are hypothesized to promote local coexistence. Tropical forests pose ideal systems to study demographic trade-offs as they have a high diversity of coexisting tree species whose life-history strategies tend to align along two orthogonal axes of variation: a growth-survival trade-off that separates species with fast growth from species with high survival and a stature-recruitment trade-off that separates species that achieve large stature from species with high recruitment.
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!