Related papers: Simulation of quantum zero-point effects in water …
We study the effect of temporal correlation in a Langevin equation describing non-adiabatic dynamics at metal surfaces. For a harmonic oscillator the Langevin equation preserves the quantum dynamics exactly and it is demonstrated that…
The quantum Langevin formalism is used to study the charge carrier transport in a twodimensional sample. The center of mass of charge carriers is visualized as a quantum particle, while an environment acts as a heat bath coupled to it…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…
For a long time, performing converged path integral simulations at ultra-low, but finite temperatures of a few Kelvin has been a nearly impossible task. However, recent developments in advanced colored noise thermostatting schemes for path…
Thermal fluctuations affect the dynamics of systems near critical points, the evolution of the early universe, and two-particle correlations in heavy-ion collisions. For the latter, numerical simulations of nearly-ideal, relativistic fluids…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
Using simulations or experiments performed at some set of temperatures to learn about the physics or chemistry at some other arbitrary temperature is a problem of immense practical and theoretical relevance. Here we develop a framework…
A new formulation is presented to treat thermal and quantum fluctuations around the kaon condensate on the basis of chiral symmetry; separating the zero-mode from the beginning and using the path-integral method, we can formulate the…
A classical thermometer typically works by exchanging energy with the system being measured until it comes to equilibrium, at which point the readout is related to the final energy state of the thermometer. A recent paper noted that…
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of…
Effective theories of quantum liquids (superconductors and superfluids of various types) are derived starting from microscopic models at the absolute zero of temperature. Special care is taken to assure Galilei invariance. The effective…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
While the origin of temporal correlations in Langevin dynamics have been thoroughly researched, the understanding of Spatially Correlated Noise (SCN) is rather incomplete. In particular, very little is known about the relation between…
We introduce a new method to accurately and efficiently estimate the effective dynamics of collective variables in molecular simulations. Such reduced dynamics play an essential role in the study of a broad class of processes, ranging from…
Some notable systems, such as room-temperature superconductors and materials for controlled nuclear fusion, require an accurate description of finite-temperature quantum matter. Stochastic path integral methods are finite-temperature and…
We study the non-equilibrium diffusion dynamics of supersonic lattice solitons in a classical chain of atoms with nearest-neighbor interactions coupled to a heat bath. As a specific example we choose an interaction with cubic anharmonicity.…
Harmonic oscillator chains connecting two harmonic reservoirs at different constant temperatures cannot act as thermal diodes, irrespective of structural asymmetry. However, here we prove that perfectly harmonic junctions can rectify heat…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
We examine the nonequilibrium dynamics of a self-interacting $\lambda\phi^4$ scalar field theory. Using a real time formulation of finite temperature field theory we derive, up to two loops and $O(\lambda^2)$, the effective equation of…
Recently it has been questioned, notably in the context of the scalar singlet dark matter model with $m_\varphi^{ }\simeq 60$ GeV, how efficiently kinetic equilibrium is maintained if freeze-out dynamics is pushed down to low temperatures…