3 papers
cond-mat.soft2026
Comprehensive molecular dynamics study of the dynamical properties of a dense binary hard-sphere mixture
Sabry G. Moustafa, Andrew J. Schultz
We present an extensive molecular dynamics (MD) study of the dynamical properties of a binary hard-sphere fluid over a wide range of packing fractions, . The…
cond-mat.stat-mech2024
Generalized Path Integral Energy and Heat Capacity Estimators of Quantum Oscillators and Crystals using Harmonic Mapping
Sabry G. Moustafa, Andrew J. Schultz
Imaginary-time path integral (PI) is a rigorous tool to treat nuclear quantum effects in static properties. However, with its high computational demand, it is crucial to devise pre…
cond-mat.stat-mech2024
Harmonic Oscillator Staging Coordinates for Efficient Path Integral Simulations of Quantum Oscillators and Crystals
Sabry G. Moustafa, Andrew J. Schultz
Imaginary-time path integral (PI) is a rigorous tool to compute static properties at finite temperatures. However, the stiff PI internal modes poses a sampling challenge. This is c…