Article
Physics, Fluids & Plasmas
Geng Li, Z. C. Tu
Summary: This paper proposes a method based on a linear nonequilibrium equality to estimate the equilibrium free-energy difference more efficiently, showcasing its accuracy and effectiveness through simulations of a Brownian particle in a double-well potential.
Article
Multidisciplinary Sciences
Joseph R. Cendagorta, Hengyuan Shen, Zlatko Bacic, Mark E. Tuckerman
Summary: The high cost of AIMD simulations limits its versatility, but machine learning representations of potential energy surfaces offer a more efficient alternative. This paper discusses the development and integration of artificial neural network potentials with established simulation methods to study hydrogen diffusion in a clathrate system. The simulations show the impact of cage occupancy on hydrogen gas diffusivity in large cages.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Materials Science, Multidisciplinary
Bruno R. de Abreu, Fabio Cinti, Tommaso Macri
Summary: This paper investigates the search for spontaneous pattern formation in equilibrium phases with genuine quantum properties. The effect of quantum fluctuations and exchange interactions on the phases of an ensemble of bosonic particles is studied. Extensive simulations reveal a rich phase diagram with supersolid stripes, kagome, and triangular crystals in the low-density regime, as well as patterns with 12-fold rotational symmetry in the high-density limit. The quantum phases are characterized by computing the superfluid density and the bond-orientational order parameter. Differences between the findings of this study and classical equilibrium phases for the same parameter regimes are highlighted.
Article
Mathematics, Applied
Zhenhua Xu, Zhanmei Lv, Guidong Liu
Summary: In this paper, the numerical evaluation of hypersingular finite-part integrals with two kinds of highly oscillatory integrands is studied. By transforming the problem into integrating two integrals on [0, +infinity) using complex integration theory, efficient computation is achieved. The proposed methods are validated through error analysis and numerical examples.
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS
(2023)
Article
Physics, Multidisciplinary
Paul C. Bressloff
Summary: This paper discusses the applications of stochastic hybrid systems in cell biology, presents an alternative derivation of path integral based on operator methods, highlights the important role of principal eigenvalues, spectral gaps, and the Perron-Frobenius theorem, as well as carries out a loop expansion of the associated moment generating functional in the weak noise limit.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2021)
Article
Mathematics, Interdisciplinary Applications
Gerd Baumann, Norbert Sudland
Summary: The purpose of this study is to provide a systematic and unified approach to Mellin-Barnes integrals and associated special functions, encompassing their fundamental features and important conclusions. The method uses Mellin-Barnes integrals and numerical approximation techniques to achieve fast convergence and handle endpoint singularities.
FRACTAL AND FRACTIONAL
(2022)
Article
Astronomy & Astrophysics
Angel Garcia-Chung, Daniel Gutierrez-Ruiz, J. David Vergara
Summary: Dirac's formalism for constrained systems is applied to analyze time-dependent Hamiltonians in the extended phase space. This study shows that the Lewis invariant is reparametrization invariant, and calculates the Feynman propagator using the extended phase space description. By proposing a new canonical transformation within the extended phase space, a generalization of the Lewis invariant is obtained, along with potential applications.
Article
Physics, Multidisciplinary
F. T. Brandt, S. Martins-Filho
Summary: In this paper, a field redefinition invariant Lagrange multiplier (LM) formalism is proposed, in which new ghost-like fields, analogous to Lee-Yang ghosts, are introduced. These ghost fields are introduced to restore the field redefinition invariance of the standard path integral of the LM theory and cancel out the additional contributions from the LM fields. It is argued that the doubling of degrees of freedom, associated with the LM fields, is absent in the field redefinition invariant formalism.
Review
Materials Science, Multidisciplinary
Bradley J. Siwick, Ilke Arslan, Xijie Wang
Summary: Innovation in materials science and engineering lies in understanding and controlling the relationship between material structure and properties. Investigating materials far from equilibrium presents untapped possibilities for uncovering novel states, requiring new techniques for dynamic processes with extreme spatiotemporal resolution. Ultrafast electron-based methods have become a major frontier in materials science, allowing tracking of dynamics on femtosecond scales with high resolution and sensitivity.
Article
Physics, Multidisciplinary
Nana Cabo Bizet, Cesar Damian, Octavio Obregon, Roberto Santos-Silva
Summary: By exploring the analogy between quantum mechanics and statistical mechanics, an integrated version of the Quantropy functional was formulated to compute propagators associated with Boltzmann-Gibbs statistics and other nonadditive statistics. The work was motivated by the development of a modified q-Schrodinger equation and q-wave function for a free particle, leading to the study of q-wave functions in problems with interactions. The research also involved constructing generalized wave functions and determining corrections to the original propagator in various quantum systems.
FRONTIERS IN PHYSICS
(2021)
Article
Physics, Multidisciplinary
Chang Woo Myung, Barak Hirshberg, Michele Parrinello
Summary: This study reports computational evidence of a supersolid phase of deuterium under high pressure and low temperature. The researchers observed a highly concerted exchange of atoms while the system maintained its crystalline order, and the Bose-Einstein condensation phenomenon was observed. This study provides concrete evidence for the existence of a supersolid phase in high-pressure deuterium and could contribute to future investigations of supersolid phases in real materials.
PHYSICAL REVIEW LETTERS
(2022)
Article
Mathematics
Alexander Larkin, Vladimir Filinov, Pavel Levashov
Summary: This paper investigates the uniform electron gas in a warm dense matter regime and reveals the presence of quantum tails and short-range order under non-ideal conditions.
Article
Physics, Multidisciplinary
G. N. Ord
Summary: The chessboard model is Feynman's adaptation of his path integral method to a two-dimensional relativistic domain. It encodes information about contiguous path pairs in a spacetime plane, as required by discrete worldlines in Minkowski space. The extension of this model to 4D is restricted by the requirements of Lorentz transformation, but it provides an illumination of the relationship between relativity and quantum propagation.
FRONTIERS IN PHYSICS
(2023)
Article
Mathematics, Applied
Avram Sidi
Summary: In this study, we unified the treatment of HFP integrals and developed numerical quadrature formulas to improve the accuracy of computations. We also extended the convergence analysis to functions with certain analytic properties and proved error bounds for the numerical quadrature formulas.
Article
Physics, Multidisciplinary
Giulia De Rosi, Riccardo Rota, Grigori E. Astrakharchik, Jordi Boronat
Summary: We report an intriguing anomaly in the temperature dependence of the specific heat of a one-dimensional Bose gas. This anomaly resembles a superfluid-to-normal phase transition observed in higher dimensions, despite phase transitions not being allowed in one dimension. The anomaly can be attributed to unpopulated states that act as an energy gap located below the hole branch in the excitation spectrum. Furthermore, thermal fluctuations at temperatures near the anomaly threshold can become comparable to the maximum hole energy, leading to a qualitative change in the excitation structure.
Article
Chemistry, Physical
Seifollah Jalili, Elham Moharramzadeh Goliaei, Jeremy Schofield
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2017)
Article
Chemistry, Physical
Lindsay Orr, Lisandro Hernandez de la Pena, Pierre-Nicholas Roy
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Jeremy Schofield
JOURNAL OF PHYSICAL CHEMISTRY B
(2017)
Article
Physics, Multidisciplinary
Mu-Jie Huang, Jeremy Schofield, Raymond Kapral
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2017)
Article
Chemistry, Inorganic & Nuclear
Seifollah Jalili, Elham Moharramzadeh Goliaei, Jeremy Schofield
JOURNAL OF SOLID STATE CHEMISTRY
(2017)
Article
Physics, Multidisciplinary
Mu-Jie Huang, Jeremy Schofield, Raymond Kapral
NEW JOURNAL OF PHYSICS
(2017)
Article
Chemistry, Physical
Mu-Jie Huang, Jeremy Schofield, Pierre Gaspard, Raymond Kapral
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Mojdeh Akhavan, Jeremy Schofield, Seifollah Jalili
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Multidisciplinary
Farzad Molani, Seifollah Jalili, Jeremy Schofield
JOURNAL OF SAUDI CHEMICAL SOCIETY
(2018)
Article
Chemistry, Multidisciplinary
Erin Brown, Lisandro Hernandez de la Pena
JOURNAL OF CHEMICAL EDUCATION
(2018)
Article
Chemistry, Physical
Mu-Jie Huang, Jeremy Schofield, Pierre Gaspard, Raymond Kapral
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Biochemistry & Molecular Biology
F. Houshmand, R. Friedman, S. Jalili, J. Schofield
JOURNAL OF MOLECULAR MODELING
(2020)
Article
Chemistry, Physical
Bryan Robertson, Jeremy Schofield, Pierre Gaspard, Raymond Kapral
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Margarita Colberg, Jeremy Schofield
Summary: This paper presents an adaptive method to evaluate the configurational entropy and the mean first passage times for linear chain models with discontinuous potentials. The approach uses event-driven dynamical sampling in a massively parallel architecture. The method can be applied to optimize the folding process of protein systems.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
F. Houshmand, S. Jalili, J. Schofield
PHYSICAL CHEMISTRY RESEARCH
(2016)