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Relevant bibliographies by topics / Quantum Monte Carlo Molecular Dynamics liquid hydrogen pressure

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Academic literature on the topic 'Quantum Monte Carlo Molecular Dynamics liquid hydrogen pressure'

Author: Grafiati

Published: 14 March 2023

Last updated: 31 July 2025

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Journal articles on the topic "Quantum Monte Carlo Molecular Dynamics liquid hydrogen pressure"

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MAKRI, NANCY, AKIRA NAKAYAMA, and NICHOLAS J. WRIGHT. "FORWARD-BACKWARD SEMICLASSICAL SIMULATION OF DYNAMICAL PROCESSES IN LIQUIDS." Journal of Theoretical and Computational Chemistry 03, no. 03 (2004): 391–417. http://dx.doi.org/10.1142/s0219633604001112.

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Forward-backward semiclassical dynamics (FBSD) provides a practical methodology for including quantum mechanical effects in classical trajectory simulations of polyatomic systems. FBSD expressions for time-dependent expectation values or correlation functions take the form of phase space integrals with respect to trajectory initial conditions, weighted by the coherent state transform of a corrected density operator. Quantization through a discretized path integral representation of the Boltzmann operator ensures a proper treatment of zero point energy effects and of imaginary components in fin

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Taureau, Romain, Marco Cherubini, Tommaso Morresi, and Michele Casula. "Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics." npj Computational Materials 10, no. 1 (2024). http://dx.doi.org/10.1038/s41524-024-01239-0.

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AbstractWe study the structural phase transition, originally associated with the highest superconducting critical temperature Tc measured in high-pressure sulfur hydride. A quantitative description of its pressure dependence has been elusive for any ab initio theory attempted so far, raising questions on the actual mechanism leading to the maximum of Tc. Here, we estimate the critical pressure of the hydrogen bond symmetrization in the Im$$\bar{3}$$ 3 ¯ m structure, by combining density functional theory and quantum Monte Carlo simulations for electrons with path integral molecular dynamics fo

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Deiters, Ulrich K., and Richard J. Sadus. "An intermolecular potential for hydrogen: Classical molecular simulation of pressure–density–temperature behavior, vapor–liquid equilibria, and critical and triple point properties." Journal of Chemical Physics 158, no. 19 (2023). http://dx.doi.org/10.1063/5.0148248.

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An intermolecular potential is reported for molecular hydrogen that combines two-body interactions from ab initio data with three-body interactions. The accuracy of the two-body potential is validated by comparison with experimental second virial coefficient data. Experimental pressure–density–temperature data are used to validate the addition of three-body interactions, often yielding very accurate predictions. Classical Monte Carlo simulations that neglect quantum effects are reported for the vapor–liquid equilibria (VLE), critical properties, and the triple point. A comparison with experime

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Liu, Weiyi, and Paul D. Asimow. "Thermodynamic Properties of Liquid Metal Using First‐Principles Molecular Dynamics: Implications for the Compositional and Thermal State of the Earth's Outer Core." Journal of Geophysical Research: Solid Earth 130, no. 3 (2025). https://doi.org/10.1029/2024jb030419.

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AbstractThe Earth's outer core consists of Fe‐Ni metallic liquid, with minor quantities of light elements such as Si, S, O, C, and H. Accurate equations of state of candidate liquids are essential to translate seismic observations into constraints on the outer core's compositional and thermal state. However, the experimental database is sparse and incomplete. We apply first‐principles molecular dynamics simulations to determine thermal properties of liquid metal alloys at P–T conditions spanning the outer core. We calibrate a rigorous form of pressure shift with valid high‐ and low‐P limits to

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Dissertations / Theses on the topic "Quantum Monte Carlo Molecular Dynamics liquid hydrogen pressure"

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Mazzola, Guglielmo. "Metallization and dissociation in high pressure liquid hydrogen by an efficient molecular dynamics with quantum Monte Carlo." Doctoral thesis, SISSA, 2014. http://hdl.handle.net/20.500.11767/3862.

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We perform large scale Quantum Monte Carlo simulations on dense liquid hydrogen system, namely employing long and equilibrated Molecular Dynamics simulations, using a large number of atoms, on a wide range of temperatures and pressures. We find that the transition from a molecular fluids towards a fully dissociated one appears at higher pressures than previously believed, as we observe that a liquid with mixed atomic-paired character is stable over a wide range of pressures. The connection of this dissociative transition with the insulator to metal transition is also discussed and extensive

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Attaccalite, Claudio. "RVB phase of hydrogen at high pressure: towards the first ab-initio Molecular Dynamics by Quantum Monte Carlo." Doctoral thesis, SISSA, 2005. http://hdl.handle.net/20.500.11767/4035.

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Book chapters on the topic "Quantum Monte Carlo Molecular Dynamics liquid hydrogen pressure"

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Coker, D. F., and R. O. Watts. "Diffusion Monte Carlo simulation of condensed systems." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.0051.

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Abstract This paper reports diffusion quantum Monte Carlo calculations for condensed systems, in this case for liquid 4He and for solid molecular H2. Calculations for liquid He made earlier by Whitlock et al.a using Green’s function QMC for the same potential energy surface allowed a comparison of results for this system. Coker and Watts used spherical pair potentials derived from scattering experiments for both systems, along with Axilrod-Teller-Muto three body terms. The calculations were performed with importance sampling, using a simple product of pair functions as a trial function for hel

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Conference papers on the topic "Quantum Monte Carlo Molecular Dynamics liquid hydrogen pressure"

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Kapat, Jay, Umit Kursun, George Wayne Finger, et al. "Nanoscale Thermal Management With Gas-Cooling." In ASME 2007 5th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2007. http://dx.doi.org/10.1115/icnmm2007-30161.

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Nanoscale thermal management (NSTM) will become imperative as power density of IC’s increases further or as 3-dimensional IC’s are introduced. Such NSTM solutions must be integrated with the IC’s to be effective. It can be envisioned that an ideal NSTM solution will involve two-phase flow, liquid flow and gas flow. This paper focuses on gas flow, both as a fundamental thermal management technique in any future NSTM solution, and also as a basis for understanding more complex liquid and two-phase flow techniques that may also be involved in any NSTM solution. Heat removal by gaseous flow in any

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