A new pressure-induced solid phase of biphenyl is reported at room temperature. Isothermal-isobaric ensele variable shape simulation cell Monte Carlo calculations are reported on biphenyl at 300 K as a function of pressure between 0 and 4 GPa.
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1/1/1987· Monte Carlo simulation The trajectory of an electron in high pressure xenon is calculated in small segments starting at the origin and assuming we have an infinite volume. We start with the full energy of the electron and calculate the range R, for a given amount of energy loss, which should be small compared to the total energy.
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Fluid models are suited for relatively high‐pressure discharges such as the plasma display panels because nonlocal effects are not usually dominant. 8, 9, 15, 16 When using fluid and PIC‐MCC models at high pressure, even atmospheric pressure, it is necessary
The method uses coupled electron-ion Monte Carlo simulations to generate configurations of liquid hydrogen. For each configuration, correlated sampling of electrons is performed in order to calculate a set of lowest many-body eigenstates and current-current correlation functions of the system, which are summed over in the many-body Kubo formula to give ac electrical conductivity.
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground-state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We account for finite-size errors by coining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer
25/5/2010· In this work, we use the quantum Monte Carlo (QMC) method (24, 25) to compute silica equations of state, phase stability, and elasticity, documenting improved accuracy and reliability over DFT. Our work significantly expands the scope of QMC by studying the complex phase transitions in minerals away from the cubic oxides ( 26 , 27 ).
Massive replica exchange Monte Carlo algorithm: a tool to access high pressure thermodynamics of hard systems† Eduardo Basurto , a alina Haro-Pérez , a Carlos A. Vargas a and Gerardo Odriozola * a
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26/1/2004· A mixed molecular dynamics/Monte Carlo (MD/MC) algorithm for constant pressure simulations of arbitrary molecular systems is examined. Calculations are reported at aient and high pressures both for liquid water systems and for a chemical reaction step in a solvated enzyme utilizing empirical valence bond potentials.
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a density-functional-theory-based vibrational self-consistent field method to calculate anharmonic vibrational properties. We find a small but significant contribution to
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Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica K. P. Drivera,b,1, R. E. Cohenb, Zhigang Wuc, B
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