Article
Engineering, Electrical & Electronic
Victor Elvira, Emilie Chouzenoux
Summary: The paper proposes a novel adaptive importance sampling algorithm that leverages the advantages of the Population Monte Carlo framework and includes more efficient adaptive mechanisms utilizing geometric information of the target distribution. The algorithm adjusts the location and scale parameters of importance densities at each iteration using a versatile resampling strategy and an advanced optimization-based scheme, incorporating local second-order information of the target distribution through a preconditioning matrix.
IEEE TRANSACTIONS ON SIGNAL PROCESSING
(2022)
Article
Astronomy & Astrophysics
Julia Sawatzki, Michael Wurm, Daniel Kresse
Summary: A neutrino observatory based on water-based liquid scintillator technique shows high signal efficiency and effective background suppression. Statistical analysis suggests that a rather moderate exposure of 190 kt . yrs is sufficient to claim a (5 sigma) discovery of the faint DSNB signal. Comparing with other experimental techniques, WbLS offers the highest signal efficiency and best signal significance over background.
Article
Chemistry, Analytical
Mehmed Batilovic, Radovan Durovic, Zoran Susic, Zeljko Kanovic, Zoran Cekic
Summary: This paper presents an original modification of the GREDOD method for robust estimation of displacement vector using genetic algorithm and generalised particle swarm optimisation. The proposed modification improves overall efficiency by approximately 18% and provides more reliable results for deformation analysis of engineering facilities and parts of the Earth's crust surface.
Article
Chemistry, Physical
Kengo Takemoto, Yoshiki Ishii, Hitoshi Washizu, Kang Kim, Nobuyuki Matubayasi
Summary: The nematic-isotropic phase transition of 4-cyano-4'-pentylbiphenyl was simulated using the generalized replica-exchange method, and compared with the temperature replica-exchange method. The results showed that the generalized replica-exchange method was effective in sampling configurations around the transition temperature and exhibited a bimodal distribution of the order parameter, while the temperature replica-exchange method was ineffective due to the energy gap between the nematic and isotropic phases.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Robert F. Bull, Alfred C. K. Farris, David P. Landau
Summary: In this study, we investigated the thermodynamic and structural properties of synthetic multiblock copolymers using Wang-Landau sampling on a simple cubic lattice. We compared different sequences and observed differences in the collapse process, as well as studied structural transitions below the coil-to-globule transition temperature in the lattice. Additionally, we examined the relationship between block length, number of blocks, and overall polymer length with respect to these structural transitions, and observed how the formation and shape of a ground state core affected structural changes as temperature increased.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Jan Kessler, Francesco Calcavecchia, Thomas D. Kuehne
Summary: Inspired by the universal approximation theorem and the widespread adoption of artificial neural network techniques, feed-forward neural networks are proposed as a general purpose trial wave function for quantum Monte Carlo simulations of continuous many-body systems. The accuracy of the trial wave functions was demonstrated by studying an exactly solvable model system of two trapped interacting particles and the hydrogen dimer. The whole many-body wave function can be represented by a neural network for simple model systems, while the antisymmetry condition of non-trivial fermionic systems is incorporated by means of a Slater determinant.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Chemistry, Physical
Philipp Hoellmer, A. C. Maggs, Werner Krauth
Summary: Event-chain Monte Carlo algorithms for hard-disk dipoles in two dimensions are benchmarked for potential applications in modeling water molecules. The rotation dynamics of dipoles are characterized through integrated autocorrelation times of polarization. The non-reversible event-driven ECMC algorithms show significant speedups compared to the Metropolis algorithm, with differences in speed observed among ECMC variants, indicating Newtonian ECMC as a promising solution for overcoming dynamical arrest in dipolar models with Coulomb interactions.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Tai-Sung Lee, Hsu-Chun Tsai, Abir Ganguly, Darrin M. York
Summary: We propose an alchemical enhanced sampling method called ACES, implemented in the GPU-accelerated AMBER free energy MD engine. The method creates an enhanced sampling state by reducing or eliminating certain potential energy terms and interactions, while maintaining terms that limit the need for extensive phase space sampling. This enhanced sampling state is connected to the real state through a Hamiltonian replica exchange framework, resulting in a counterdiffusion of states. The ACES method has been successfully applied to various test cases and demonstrated superior performance compared to traditional MD and alternative enhanced sampling methods.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Physics, Applied
Jan Kaiser, Supriyo Datta
Summary: The article discusses a probabilistic computer based on p-bits that can accelerate randomized algorithms used in various applications, such as Bayesian networks, optimization, Ising models, and quantum Monte Carlo. A generic architecture for p-computers and simulations with thousands of p-bits are proposed to demonstrate their potential for significant speedup.
APPLIED PHYSICS LETTERS
(2021)
Article
Computer Science, Theory & Methods
Wendy K. Tam Cho, Yan Y. Liu
Summary: The algorithm developed combines the advantages of evolutionary algorithms and Markov Chain Monte Carlo algorithms to sample spatial partitions within a large, complex, and constrained spatial state space. It uses a Multiple-Try Metropolis Markov Chain model to adaptively update the Markov chain based on local optimality information identified through directed search. The reach of the algorithm is further expanded by harnessing the computational power of massively parallel computing architecture through the integration of a parallel EA framework.
STATISTICS AND COMPUTING
(2021)
Article
Chemistry, Physical
Xuda Ye, Zhennan Zhou
Summary: The study introduces an efficient sampling method for computing quantum thermal average in interacting quantum particle systems, with the potential to reduce complexity and minimize error. Numerical investigations show good convergence of the method, with a dependency of error on parameters.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Thermodynamics
Ted Lind, Zheming Li, Rajavasanth Rajasegar, Gregory Roberts, Oivind Andersson, Mark P. B. Musculus
Summary: To meet emissions regulations, it is important to understand in-cylinder soot formation and oxidation processes. In this study, the DBI-TI technique is used to measure soot temperature in an optical diesel engine, and its potential and accuracy as a thermometry technique are analyzed. The results show that DBI-TI provides temperature estimates closer to the average soot temperature, and its accuracy is comparable or even better than other established optical thermometry techniques within the tested range of optical density and light intensity.
COMBUSTION AND FLAME
(2022)
Article
Physics, Multidisciplinary
Indrajit Sau, Arnab Sen, Debasish Banerjee
Summary: Matter-free lattice gauge theories provide an ideal model for studying the confinement to deconfinement transitions at finite temperatures, and the critical exponents can change continuously with varying coupling while maintaining a fixed ratio. This phenomenon, known as weak universality, has been demonstrated for the first time in lattice gauge theories. Using an efficient cluster algorithm, we show that the finite temperature phase transition of U(1) quantum link lattice gauge theory belongs to the 2D XY universality class, and the occurrence of weak universality is observed when higher charged matter fields are added.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Daniel Balzer, Ivan Kassal
Summary: We propose a three-dimensional kinetic Monte Carlo model to study exciton transport in disordered organic semiconductors, incorporating delocalization, disorder, and polaron formation. Our results show that delocalization greatly enhances the exciton diffusion coefficient, leading to improved device performance.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
B. Xiao, N. C. Costa, E. Khatami, G. G. Batrouni, R. T. Scalettar
Summary: Studies have found that the suppression of charge density wave correlations in the half-filled Holstein model by disorder can stabilize a superconducting phase. Experimental results demonstrate the inhibition of charge ordered phases and the emergence of superconductivity.
Article
Materials Science, Multidisciplinary
Laurent Guerin, Celine Mariette, Philippe Rabiller, Michael Huard, Sylvain Ravy, Pierre Fertey, Shane M. Nichols, Bo Wang, Stefan C. B. Mannsfeld, Thomas Weber, Mark D. Hollingsworth, Bertrand Toudic
Review
Crystallography
T. R. Welberry, T. Weber
CRYSTALLOGRAPHY REVIEWS
(2016)
Article
Materials Science, Multidisciplinary
Jake D. Cao, Thomas Weber, Robin Schaublin, Jorg F. Loffler
JOURNAL OF MATERIALS RESEARCH
(2016)
Correction
Chemistry, Multidisciplinary
T. M. Michels-Clark, V. E. Lynch, C. M. Hoffmann, J. Hauser, T. Weber, R. Harrison, H. B. Buergi
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2016)
Article
Chemistry, Multidisciplinary
Ralph Z. Lange, Gregor Hofer, Thomas Weber, A. Dieter Schluter
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2017)
Correction
Chemistry, Multidisciplinary
Tara M. Michels-Clark, Andrei T. Savici, Vickie E. Lynch, Xiaoping Wang, Michal Chodkiewicz, Thomas Weber, Hans-Beat Burgi, Christina M. Hoffmann
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2017)
Article
Chemistry, Multidisciplinary
Gregor Hofer, Florian Grieder, Martin Kroger, A. Dieter Schluter, Thomas Weber
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2018)
Article
Materials Science, Multidisciplinary
Boris Sangiorgio, Emil S. Bozin, Christos D. Malliakas, Michael Fechner, Arkadiy Simonov, Mercouri G. Kanatzidis, Simon J. L. Billinge, Nicola A. Spaldin, Thomas Weber
PHYSICAL REVIEW MATERIALS
(2018)
Article
Chemistry, Multidisciplinary
Jannis Lehmann, Christian Tzschaschel, Manfred Fiebig, Thomas Weber
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2019)
Article
Multidisciplinary Sciences
Erik Poloni, Florian Bouville, Christopher H. Dreimol, Tobias P. Niebel, Thomas Weber, Andrea R. Biedermann, Ann M. Hirt, Andre R. Studart
Summary: The use of iron as the mortar phase in nacre-like composites leads to high fracture toughness and stiffness, as well as unique magnetic, electrical, and thermal functionalities. These metal-ceramic composites demonstrate outstanding fracture resistance, magnetization, and the ability for fast induction heating, making them potentially useful in transport, aerospace, and robotic applications requiring weight minimization combined with specific functionalities.
SCIENTIFIC REPORTS
(2021)
Article
Physics, Applied
Nives Strkalj, Marco Bernet, Martin F. Sarott, Jakob Schaab, Thomas Weber, Manfred Fiebig, Morgan Trassin
Summary: This study investigates in-plane ferroelectricity in an epitaxial ferroelectric|dielectric PbTiO3 | SrTiO3 (PTO | STO) superlattice under tensile strain, revealing strain-induced periodic in-plane nanoscale domain architecture with polarization along the base diagonals of the PTO unit cell. By utilizing local in-plane trailing fields from the scanning-probe tip, the researchers were able to create stable single-domain areas of in-plane polarization at the scale of tens of micrometers, providing insights into controlling robust in-plane ferroelectricity in ultrathin ferroelectric layers.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Polymer Science
Gregor Hofer, A. Dieter Schluter, Thomas Weber
Summary: This work addresses the anatomy of a 2D polymer formation, investigating the distribution and buffering mechanism of strain during the polymerization process. It provides insights into how crystals manage strain and offers a comprehensive understanding of chemical reactions in crystals.
Article
Chemistry, Multidisciplinary
Tommaso Salzillo, Aldo Brillante, Thomas Weber, A. Dieter Schluter
Summary: This publication emphasizes the increased necessity for strain management in topochemical reactions with enlarged structural extension of the molecular products formed. It suggests combining the trap model for photon absorption with the consequences of this absorption on topochemical transformations at the molecular scale. The 3D-delta PDF method is highlighted as a valuable tool for obtaining local information on structural changes within single crystals.
HELVETICA CHIMICA ACTA
(2023)
Review
Chemistry, Multidisciplinary
A. Dieter Schluter, Thomas Weber, Gregor Hofer
CHEMICAL SOCIETY REVIEWS
(2020)
Meeting Abstract
Chemistry, Multidisciplinary
Ralph Lange, Gregor Hofer, Thomas Weber, Nils Juergensen, Uli Lemmer, Gerardo Hernandez-Sosa, Dieter Schlueter
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2017)
