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Caliber based spectral gap optimization of order parameters (SGOOP) for sampling complex molecular systems
Pratyush Tiwary, B. J. Berne
In modern day simulations of many-body systems much of the computational complexity is shifted to the identification of slowly changing molecular order parameters called collective…
Theory and simulations of quantum glass forming liquids
Thomas E. Markland, Joseph A. Morrone, Kunimasa Miyazaki +3
A comprehensive microscopic dynamical theory is presented for the description of quantum fluids as they transform into glasses. The theory is based on a quantum extension of mode-c…
Interplay between hydrodynamics and the free energy surface in the assembly of nanoscale hydrophobes
Joseph A. Morrone, Jingyuan Li, B. J. Berne
Solvent plays an important role in the relative motion of nanoscopic bodies, and the study of such phenomena can help elucidate the mechanism of hydrophobic assembly, as well as th…
Quantum fluctuations can promote or inhibit glass formation
Thomas E. Markland, Joseph A. Morrone, B. J. Berne +3
The very nature of glass is somewhat mysterious: while relaxation times in glasses are of sufficient magnitude that large-scale motion on the atomic level is essentially as slow as…
Efficient multiple time scale molecular dynamics: using colored noise thermostats to stabilize resonances
Joseph A. Morrone, Thomas E. Markland, Michele Ceriotti +1
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time ste…