We review several parallel tempering schemes and examine their main ingredients for accuracy and efficiency. The present study covers two selection methods of temperatures and several choices for the exchange of replicas, including a recent novel all-pair exchange method. We compare the resulting schemes and measure specific heat errors and efficiency using the two-dimensional (2D) Ising model. Our tests suggest that an earlier proposal for using numbers of local moves related to the canonical correlation times is one of the key ingredients for increasing efficiency, and protocols using cluster algorithms are found to be very effective. Some of the protocols are also tested for efficiency and ground state production in 3D spin-glass models where we find that a simple nearest-neighbor approach using a local n-fold-way algorithm is the most effective. Finally, we present evidence that the asymptotic limits of the ground state energy for the isotropic case and for an anisotropic case of the 3D spin-glass model are very close and may even coincide.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1103/PhysRevE.88.013312 | DOI Listing |
iScience
February 2025
Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA 19104, USA.
We describe an improved Bayesian inference methodology to characterize photovoltaic materials by matching charge carrier simulations to spectroscopy data. A "parallel tempering" scheme is introduced, which efficiently and reliably locates the global maximum in the complex multimodal distributions that are characteristic of cadmium telluride (CdTe) films. Our results show that the standard carrier transport model cannot explain the observed decay of time-resolved photoluminescence (TRPL) data from CdTe films and that there is carrier trapping within low-lying defect states.
View Article and Find Full Text PDFJ Comput Chem
March 2025
Department of Chemistry, CINVESTAV, Ciudad de México, Mexico.
Global optimization techniques are often based on a stochastic method to explore the potential energy surface of the investigated system. The here-described global optimization is based on a temperature-driven potential energy surface exploration via Parallel Tempering Born-Oppenheimer Molecular Dynamics (PT-BOMD) simulations. Additionally, structure selection from the lowest temperature PT-BOMD trajectory for further optimization is performed with a scheme based on the Discrete Cosine Transformation (DCT).
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
Division of Computational Chemistry, Lund University, Naturvetarvägen 24, SE-223 62 Lund, Sweden; LINXS - Institute of advanced Neutron and X-ray Science, Lund University, Scheelevägen 19, 223 70 SE-Lund, Sweden. Electronic address:
Coacervates of oppositely charged milk proteins are used in functional food development, mainly to encapsulate bioactives. To uncover the driving forces behind coacervates formation, we study the association of lactoferrin and β-lactoglobulin at amino-acid level detail, using molecular simulations. Our findings show that inter-protein electrostatic interactions dominate and are, surprisingly, equally divided between an isotropic part, due to monopole-monopole attraction of the oppositely charged proteins, and an anisotropic part due to uneven surface charge distributions.
View Article and Find Full Text PDFNat Commun
October 2024
Department of Electrical and Computer Engineering, University of California, Santa Barbara, Santa Barbara, CA, 93106, USA.
Domain-specific hardware to solve computationally hard optimization problems has generated tremendous excitement. Here, we evaluate probabilistic bit (p-bit) based Ising Machines (IM) on the 3-Regular 3-Exclusive OR Satisfiability (3R3X), as a representative hard optimization problem. We first introduce a multiplexed architecture that emulates all-to-all network functionality while maintaining highly parallelized chromatic Gibbs sampling.
View Article and Find Full Text PDFBiointerphases
September 2024
School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, People's Republic of China.
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!