Results 71 to 80 of about 23,025 (301)
Autocorrelations in Hybrid Monte Carlo Simulations [PDF]
Proceedings of The XXVIII International Symposium on Lattice Field Theory — PoS(Lattice 2010), 2011 7 pages, 4 figures. Talk given at the XXVIII International Symposium on Lattice Field Theory (Lattice 2010), Villasimius, Italy, June ...
Virotta, F., Schaefer, S.
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Advanced Functional Materials, EarlyView.Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley +1 more source
Self-learning hybrid Monte Carlo method for isothermal–isobaric ensemble: Application to liquid silica [PDF]
, 2021 Keita Kobayashi +3 more
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A separable shadow Hamiltonian hybrid Monte Carlo method [PDF]
The Journal of Chemical Physics, 2009 Hybrid Monte Carlo (HMC) is a rigorous sampling method that uses molecular dynamics (MD) as a global Monte Carlo move. The acceptance rate of HMC decays exponentially with system size. The shadow hybrid Monte Carlo (SHMC) was previously introduced to reduce this performance degradation by sampling instead from the shadow Hamiltonian defined for MD when
Christopher R, Sweet +3 more
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Advanced Functional Materials, EarlyView.This review maps how MOFs can manage hazardous gases by combining adsorption, neutralization, and reutilization, enabling sustainable air‐pollution control. Covering chemical warfare agent simulants, SO2, NOx, NH3, H2S, and volatile organic compounds, it highlights structure‐guided strategies that boost selectivity, water tolerance, and cycling ...
Yuanmeng Tian +8 more
wiley +1 more source
Advanced Materials, EarlyView.Electret‐style organic thin‐film transistors are evaluated for synchrotron X‐ray dosimetry at ultra‐high dose rates, showing promising performance and agreement with standard detectors. XPS and NEXAFS reveal radiation‐induced oxidation and Fermi level shifts in pentacene and polystyrene, correlating with reduced charge carrier mobility and providing ...
Alexandria Mitchell +12 more
wiley +1 more source
In Situ Amine Formation to Modulate MOF‐Derived PdIn N‐Doped Carbon Catalysts
Advanced Materials, EarlyView.An amine‐assisted approach converts PdIn‐MOF into PdIn intermetallic nanoparticles embedded in N‐doped carbon. In situ‐generated amines trigger early Pd nucleation, producing smaller PdIn domains than direct pyrolysis. Amine sterics and basicity tune composition and particle size, while solvent and amine co‐determine textural features.
Gonzalo Egea +9 more
wiley +1 more source
Experiences with the polynomial hybrid Monte Carlo algorithm [PDF]
Nuclear Physics B - Proceedings Supplements, 1998 Latex file, 1 figure, 5 pages, talk given by R.F.
Frezzotti, Roberto, Jansen, Karl
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Electron Channeling Contrast Imaging of Ferroelastic Domains
Advanced Materials, EarlyView.A simple scanning electron microscopy technique, electron channeling contrast imaging, unveils nanoscale ferroelastic domains and their coupling to functional properties in oxide heterostructures. The work demonstrates high‐resolution mapping of both surface and buried domains, broadening the experimental toolbox for ferroic and quantum oxide systems ...
Wei Peng +13 more
wiley +1 more source
Constant pressure hybrid Molecular Dynamics–Monte Carlo simulations [PDF]
The Journal of Chemical Physics, 2002 New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use the extended-ensemble method of Andersen [H. C. Andersen, J. Chem. Phys. 72, 2384 (1980)]. In the second, we arrive
Faller, Roland, de Pablo, Juan J.
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