Article
Physics, Multidisciplinary
Vijay Pal Singh, Hendrik Weimer
Summary: We propose a numerical simulation approach for open quantum many-body systems based on the semiclassical framework of the discrete truncated Wigner approximation. We establish a quantum jump formalism to accurately describe the dynamics of the system, which is exact in both the noninteracting limit and the classical rate equation limit. Applying our method to the dissipative Ising model, we are able to capture critical fluctuations beyond mean-field theory.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Fluids & Plasmas
Yuriy Shevchenko, Vladislav Strongin, Vitalii Kapitan, Konstantin Soldatov, Aleksandr Makarov, Mihail Padalko, Roman Volotovskii, Konstantin Nefedev
Summary: We investigated the thermodynamic properties of magnetic dipolar spin ice on a 2D pentagonal Cairo lattice. We found two explicit temperature peaks, where the low-temperature peak is caused by long-range interactions and the high-temperature peak is associated with the melting of spin ice. The choice of the dipole-dipole interaction radius significantly affects the statistical properties of the model.
Article
Physics, Fluids & Plasmas
Tatjana Skrbic, Trinh Xuan Hoang, Achille Giacometti, Amos Maritan, Jayanth R. Banavar
Summary: The study shows that the addition of side spheres results in key modifications of standard polymer behavior, leading to a marginally compact phase with reduced dimensionality and ordered structures at low temperatures. The model polymer chain serves to partially bridge conventional polymer phases with biomolecular phases.
Article
Biochemistry & Molecular Biology
Kun Zhu, Chun Wu, Xiaoyu Peng, Xuantao Ji, Siyuan Luo, Yuchen Liu, Xiaodong Wang
Summary: This study uses Monte Carlo simulations to investigate the impact of DNA damage scoring parameters on DNA damage, and accurately predicts the yield of different types of DNA damage.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Quantum Science & Technology
Mingxia Huo, Ying Li
Summary: This work proposes an algorithm that combines quantum Monte Carlo with quantum computing to simulate the imaginary-time evolution and solve the ground-state problem. By sampling the real-time evolution operator with a random evolution time according to a modified Cauchy-Lorentz distribution, the expected value of an observable in imaginary-time evolution can be computed. The results show that Monte Carlo quantum simulation is promising even without a fully fault-tolerant quantum computer.
Article
Chemistry, Physical
Oliver A. Bramley, Timothy J. H. Hele, Dmitrii Shalashilin
Summary: Zombie states are a formalism that describes coupled coherent fermionic states in a computationally tractable manner. This study extends the previous work on Zombie states and develops efficient algorithms for evaluating operators and addressing normalization. It also presents techniques for improving accuracy and calculating low-lying excited states.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Javier Alcazar, Andrea Cadarso, Amara Katabarwa, Marta Mauri, Borja Peropadre, Guoming Wang, Yudong Cao
Summary: This article explores the opportunities and challenges of utilizing quantum advantage in a specific use case, credit valuation adjustment (CVA), in quantitative finance. By adopting heuristics and Bayesian variant of quantum amplitude estimation, the potential for quantum speedup in concrete CVA instances is examined.
NEW JOURNAL OF PHYSICS
(2022)
Article
Mechanics
Haibing Peng
Summary: Despite the widespread use of Navier-Stokes equations in computational-fluid-dynamics (CFD), there are still unanswered questions due to the absence of considering the statistical nature of discrete air molecules. In this study, we propose a statistical mechanics-based approach called the volume-element method, which allows for the numerical evaluation of aerodynamic lift and drag. We obtained pressure and friction values as a function of the angle of attack for flat-plate airfoils, and this method can be directly applied to convex-shape airfoils and combined with Monte Carlo simulations for concave-shape airfoils. This approach not only has implications for aerodynamic applications, but also opens up possibilities for further applications in Boson or Fermi gases.
Article
Materials Science, Multidisciplinary
Yuichi Motoyama, Kazuyoshi Yoshimi, Junya Otsuki
Summary: Analytic continuation from the imaginary-time Green's function to the spectral function is crucial for studying the dynamical properties of quantum many-body systems. However, this process is unstable and has advantages and disadvantages. Combining SpM AC with Pade approximation in the SpM-Pade method can provide more accurate and stable results.
Article
Computer Science, Information Systems
Enrico Caruso, David Esseni, Elena Gnani, Daniel Lizzit, Pierpaolo Palestri, Alessandro Pin, Francesco Maria Puglisi, Luca Selmi, Nicolo Zagni
Summary: The multi-valley/multi-subband Monte Carlo approach is used to model nanoscale MOSFETs with III-V semiconductors as channel materials. This approach considers carrier quantization and off-equilibrium transport, and can be applied for III-V channel MOSFET variability studies. Model verification is done through comparison with other methods, and calibration for TCAD simulation is also demonstrated.
Article
Chemistry, Physical
Jonas Feldt, Antoine Bienvenu, Roland Assaraf
Summary: In this paper, a new estimator in the variational Monte Carlo framework is proposed, which utilizes numerically cheap single-core subsamplings to improve the estimation of molecular properties. Furthermore, a spin-dependent core definition is introduced to simplify the algorithm and enhance its efficiency.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Giovani L. Rech, Andre L. Martinotto, Janete E. Zorzi, Claudio A. Perottoni
Summary: The relative stability between the crystal structure of alpha-F-2, space group C2/c, and a hypothesized high-pressure phase, space group Cmce, was investigated using Density Functional Theory and Quantum Monte Carlo calculations. The analysis of the phonon dispersion spectra showed that the Cmce phase exhibits dynamical instability near the Gamma-point at ambient pressure, which disappears under increasing pressure. This instability is attributed to the absence of sigma-holes in the fluorine molecule, resulting in repulsive head-to-head interactions between molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Optics
Bento Montenegro, Nadja K. Bernardes, Fernando Parisio
Summary: We present a kicked harmonic oscillator driven by impulsive measurements on an ancillary degree of freedom. The system exhibits crystalline and quasicrystalline structures, resonances, and chaotic behavior in phase space, but not originating from classical chaos.
Article
Management
Joseph L. Breeden, Yevgeniya Leonova
Summary: This article develops a Monte Carlo method that estimates the loss distribution for a single loan, allowing for a better understanding of the risk distribution due to modelling and macroeconomic uncertainty. The study finds that the Monte Carlo simulation results fit well with a Lognormal distribution. Additionally, the feasibility of using quantum computers for the calculations is explored, showing potential for significant speed enhancement, albeit with the need for further quantum algorithm development for the full analysis of competing risks.
JOURNAL OF THE OPERATIONAL RESEARCH SOCIETY
(2023)
Article
Chemistry, Physical
Martin Sulka, Katarina Sulkova, Petr Jurecka, Matus Dubecky
Summary: Distinguishing between dynamic and nondynamic electron correlation energy is a fundamental concept in quantum chemistry. Existing methods have limitations in making a clear distinction between the two types of correlation energy. In this study, a new approach is proposed to partition electron correlation energy into dynamic and nondynamic components by restricting the ground-state solution from sharing its node with a spin-restricted Hartree-Fock Slater determinant. This provides an unambiguous and effective procedure for separating electron correlation energy, which has been verified on multiple systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Marc Dvorak, Zhigang Wu
Article
Materials Science, Multidisciplinary
Marc Dvorak, Zhigang Wu
Editorial Material
Physics, Multidisciplinary
Xinquan Wang, Zhigang Wu
PHYSICAL REVIEW LETTERS
(2015)
Article
Chemistry, Physical
Roxanne Tutchton, Xiaojia Chen, Zhigang Wu
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Roxanne M. Tutchton, Zhigang Wu
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Xinquan Wang, Zhigang Wu
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Materials Science, Multidisciplinary
Huafeng Dong, Zhigang Wu, Fugen Wu, Jingbo Li
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2018)
Article
Materials Science, Multidisciplinary
Zhigang Wu
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2018)
Article
Materials Science, Multidisciplinary
Wenjie Liu, Hanpu Liang, Yifeng Duan, Zhigang Wu
PHYSICAL REVIEW MATERIALS
(2019)
Article
Materials Science, Multidisciplinary
Junsoo Park, Zhigang Wu, John W. Lawson
Summary: The electronic mobility and conductivity of S1-xSex were calculated from first principles, showing that with Se alloying, the mobility initially decreases before increasing towards the Se end. Electron transport exhibits a mixture of quantum motion and temperature-activated hopping behavior, transitioning to temperature-activated around x = 0.50. Intrinsic electron conductivity increases monotonically with x, benefiting at most by an order of magnitude up to x = 0.25.
ACS MATERIALS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Zhigang Wu, John W. Lawson
Summary: This study reports on the unresolved problems and proposed solutions when using the ab initio approach to study NiTi alloys. The results show that including the electronic free energy in the Gibbs free energy calculations significantly reduces errors in martensitic transition temperatures and resolves controversies on the ground state of NiTi. Additionally, it is discovered that the martensitic transition path in stoichiometric NiTi is directly from B2 to B19' without intermediate phases.
Article
Materials Science, Multidisciplinary
Roxanne Tutchton, Christopher Marchbanks, Zhigang Wu
Article
Materials Science, Multidisciplinary
Zhaohui Huang, Huashan Li, Mark T. Lusk, Zhigang Wu
Article
Materials Science, Multidisciplinary
Xinquan Wang, Marc Dvorac, Zhigang Wu
Article
Physics, Applied
Christopher Marchbanks, Zhigang Wu
JOURNAL OF APPLIED PHYSICS
(2015)