Article
Materials Science, Multidisciplinary
Ulrike Zweck, Michael Leitner
Summary: This study investigates the coarsening of three-dimensional antiphase domain structures through Monte Carlo simulations, revealing equivalent structures under models with the same ground-state degeneracy. Additionally, the concept of real-space and reciprocal-space scales is quantitatively discussed, providing numerically exact values for the corresponding parameter K of the Scherrer equation.
Article
Materials Science, Multidisciplinary
Piotr Tomczak
Summary: This study reexamines the Kosterlitz-Thouless phase transition in an antiferromagnetic spin-1/2 Heisenberg chain with nearest- and next-nearest-neighbor interactions from a new perspective. By defining the winding number W and utilizing finite-size scaling, the accurate values of critical coupling and subleading critical exponent are determined. This approach is considered useful for analyzing topological phase transitions in systems described by resonating valence bond states.
Article
Mechanics
Suman Kulkarni, Deepak Dhar
Summary: We discuss the finite-size scaling of the ferromagnetic Ising model on random regular graphs and verify the scaling theory prediction for the phase transition process.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2022)
Article
Physics, Fluids & Plasmas
Francesco Parisen Toldin
Summary: Finite-size scaling at fixed renormalization-group invariant is a powerful and flexible technique for analyzing Monte Carlo data at a critical point. By trading statistical fluctuations, significant improvement in statistical accuracy of various quantities can be achieved. Cross-correlations between observables contribute to the large gains in statistical accuracy observed in benchmark tests.
Article
Physics, Fluids & Plasmas
Sheng Fang, Youjin Deng, Zongzheng Zhou
Summary: The study focuses on the critical properties of the self-avoiding walk model in four spatial dimensions, obtaining a more precise critical fugacity and observing scaling behavior near the critical point, which includes terms from the Gaussian fixed point and multiplicative logarithmic corrections. The results provide strong support for the conjectured finite-size scaling form for the O(n) universality classes at 4D.
Article
Chemistry, Physical
Hiroshi Nakatsuji, Hiroyuki Nakashima, Yusaku I. Kurokawa
Summary: This paper generalizes the scaling function g for accurate solutions of the Schrodinger equation with the free complement theory. The scaling functions for electron-nuclear and electron-electron interactions are generalized. The conditions for collisional and asymptotic behavior lead to the classification of scaling functions into correct, reasonable, and approximate classes. The accuracy of various electron-electron scaling functions is examined for the helium atom, with the functions produced from the potential operator showing higher importance. The correct-class scaling functions give the most accurate results, while the reasonable-class functions are less accurate.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
J. Darby Smith, Aaron J. Hill, Leah E. Reeder, Brian C. Franke, Richard B. Lehoucq, Ojas Parekh, William Severa, James B. Aimone
Summary: Neuromorphic computing is not only limited to artificial intelligence applications, it can also be used in non-cognitive computational tasks, such as Monte Carlo methods. Random walks implemented through spiking neuromorphic architectures are important for numerical computing tasks, and have wide applications in fields such as financial economics, particle physics and machine learning.
NATURE ELECTRONICS
(2022)
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
Materials Science, Ceramics
Masaaki Nagao, Shinichi Sakida, Yasuhiko Benino, Tokuro Nanba, Atsushi Mukunoki, Tamotsu Chiba, Takahiro Kikuchi, Tomofumi Sakuragi, Hitoshi Owada
Summary: A structural model of 66.7PbO-33.3B2O3 glass was constructed using a reverse Monte Carlo method with bond valence sum as a constraint condition. The analysis revealed that the PbOn units in the glass model had less asymmetry and a different network structure compared to crystals with the same composition.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Physics, Multidisciplinary
Jorgen Fulsebakke, Mikael Fremling, Niall Moran, J. K. Slingerland
Summary: Calculating pair correlations and density profiles of quasiholes is a routine procedure in studying fractional quantum Hall states, but there is no standardized method for presenting the results in a reproducible form. In this study, a polynomial expansion is developed to allow for quantitative comparison between different wavefunctions and reliable scaling to the thermodynamic limit. This expansion is applied to extract coefficients and profiles for various quantum Hall states, and it is found that the expansion coefficients can be well fitted using a cosine oscillation with exponentially decaying amplitude. The frequency and decay length of the oscillation are related to the filling fraction in an intuitive way.
Article
Astronomy & Astrophysics
F. Karsch, M. Neumann, Mugdha Sarkar
Summary: In this study, we analyze the scaling functions in the 3D Z(2), O(2), and O(4) universality classes and their finite-size dependence using Monte Carlo simulations of improved phi(4) models. The results show good agreement on the level of scaling functions and the location of maxima in the universal part of susceptibilities. We also find that the Widom-Griffiths form with only three parameters can effectively reproduce the earlier parametrization of the O(4) scaling function with 14 parameters. Moreover, we demonstrate that the finite-size corrections to the scaling functions are distinctively different in the Z(2) and O(N) universality classes, and we determine the volume dependence of the peak locations in order parameter and mixed susceptibilities.
Article
Chemistry, Physical
Matthew Jura, Marvin Bishop
Summary: This paper computes the scattering functions of nine generations of ideal tri-functional comb and dendrimer polymers using novel graph techniques. The properties of polymers with 9 to 3069 branches are explored. The g-ratios and scattering functions indicate that as the number of branches increases, comb polymers behave more like linear polymers with half the number of branches, while dendrimers become more like spherical objects.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jorge Alfonso Charry Martinez, Matteo Barborini, Alexandre Tkatchenko
Summary: The article introduces an accurate, efficient, and transferable variational ansatz based on a combination of electron-positron geminal orbitals and a Jastrow factor. This ansatz explicitly includes the electron-positron correlations and is optimized using variational Monte Carlo. The approach is applied to calculate binding energies for various atomic and molecular systems, showing improved accuracy compared to previous calculations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Mathematics
Bogdana Stanojevic, Sorin Nadaban
Summary: Solving optimization problems in a fuzzy environment is a widely discussed topic in recent literature. Most existing methods in this field are misleading due to the loss of relevant information through de-fuzzification and aggregation. In this paper, a new solution method is proposed using the product operator instead of min to model the conjunction of fuzzy sets. Theoretical findings suggest that this method can generate thinner fuzzy solutions, providing decision makers with more significant information.
Article
Physics, Particles & Fields
Raffaele Del Grande, Laura Serksnyte, Laura Fabbietti, Valentina Mantovani Sarti, Dimitar Mihaylov
Summary: The femtoscopy technique has been used to investigate hadron interactions in small colliding systems at the LHC. This study extends the technique to study many-body correlations and presents a method to determine the contributions of lower order terms to three-body correlation functions. The study also develops a procedure to simulate genuine three-body correlations in three-baryon correlation functions. Furthermore, the method can be applied to evaluate background noise in two-body correlation functions, providing improved statistical accuracy.
EUROPEAN PHYSICAL JOURNAL C
(2022)
Article
Chemistry, Multidisciplinary
C. Amovilli, N. H. March
JOURNAL OF MATHEMATICAL CHEMISTRY
(2015)
Article
Chemistry, Physical
Claudio Amovilli, Franca Maria Floris
JOURNAL OF PHYSICAL CHEMISTRY A
(2015)
Article
Chemistry, Physical
Francesco Fracchia, Renzo Cimiraglia, Celestino Angeli
JOURNAL OF PHYSICAL CHEMISTRY A
(2015)
Article
Chemistry, Physical
C. Amovilli, N. H. March
PHYSICS AND CHEMISTRY OF LIQUIDS
(2015)
Article
Chemistry, Physical
Habiburrahman Zulfikri, Claudio Amovilli, Claudia Filippi
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2016)
Article
Chemistry, Physical
Riccardo Guareschi, Habiburrahman Zulfikri, Csaba Daday, Franca Maria Floris, Claudio Amovilli, Benedetta Mennucci, Claudia Filippi
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2016)
Article
Chemistry, Multidisciplinary
C. Amovilli, N. H. March
JOURNAL OF MATHEMATICAL CHEMISTRY
(2016)
Article
Chemistry, Physical
C. Amovilli, N. H. March
PHYSICS AND CHEMISTRY OF LIQUIDS
(2017)
Article
Chemistry, Physical
Franca Maria Floris, Claudia Filippi, Claudio Amovilli
JOURNAL OF CHEMICAL PHYSICS
(2014)
Article
Chemistry, Physical
Riccardo Guareschi, Franca Maria Floris, Claudio Amovilli, Claudia Filippi
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2014)
Article
Chemistry, Multidisciplinary
Francesco Fracchia, Claudia Filippi, Claudio Amovilli
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2014)
Article
Chemistry, Physical
Lorenzo Cupellini, Claudio Amovilli, Benedetta Mennucci
JOURNAL OF PHYSICAL CHEMISTRY B
(2015)
Article
Chemistry, Physical
C. Amovilli, N. H. March
PHYSICS AND CHEMISTRY OF LIQUIDS
(2014)
Article
Chemistry, Physical
Claudio Amovilli, Franca Maria Floris
Summary: This paper presents a method for calculating the solute-solvent dispersion contribution to the electronic excitation energy in solution and extends the method to excited states. Utilizing variational quantum Monte Carlo and Casimir-Polder integration, it concludes that the solute-solvent interaction stabilizes the excited state of the solutes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Mathematics, Interdisciplinary Applications
Carmelo Naim, Claudio Amovilli
Summary: This study introduces a method to build a first-order reduced density matrix of a molecule from VMC computations, and validates its accuracy by comparing kinetic energy values. The comparison of UKS-DFT calculations with different energy functionals revealed the best match with the LC-BLYP functional.