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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…
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution of the electronic part with the path integral (PI) formalism…
Landauer's principle introduces a symmetry between computational and physical processes: erasure of information, a logically irreversible operation, must be underlain by an irreversible transformation dissipating energy. Monitoring micro-…
The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility…
Empirical Mode Decomposition(EMD) is an adaptive data analysis technique for analyzing nonlinear and nonstationary data[1]. EMD decomposes the original data into a number of Intrinsic Mode Functions(IMFs)[1] for giving better physical…
For the case of reduction onto the non-zero momentum level, in the problem of the path integral quantization of a scalar particle motion on a smooth compact Riemannian manifold with the given free isometric action of the compact semisimle…
A path integral formalism for non-equilibrium systems is proposed based on a manifold of quasi-equilibrium densities. A generalized Boltzmann principle is used to weight manifold paths with the exponential of minus the information…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Quantum coherence is an exquisitely quantum phenomenon that depends on both probability amplitudes and relative phases. Standard coherence measures quantify superposition within density matrices but cannot distinguish ensembles that produce…
We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A…
A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. Results for CH$_4 $, NH$_3…
Path integrals have, over the years, proven to be an extremely versatile tool for simulating the dynamics of open quantum systems. The initial limitations of applicability of these methods in terms of the size of the system has steadily…
The entropic dynamics (ED) approach to quantum mechanics is ideally suited to address the problem of measurement because it is based on entropic and Bayesian methods of inference that have been designed to process information and data. The…
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral methods are a powerful tool to simulate…
Effects of pressure and temperature on structural and thermodynamic properties of ice VII have been studied by using path-integral molecular dynamics (PIMD) simulations. Temperatures between 25 and 450 K, as well as pressures up to 12 GPa…
Classical molecular dynamics (MD) is a well established and powerful tool in various fields of science, e.g. chemistry, plasma physics, cluster physics and condensed matter physics. Objects of investigation are few-body systems and…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
Quantum thermodynamics has emerged as a central field for understanding how energy conversion processes occur in microscopic systems. In these systems, effects such as coherence, entanglement, and non-Markovianity play key roles. In this…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We study how the thermodynamic properties of the Triangular Plaquette Model (TPM) are influenced by the addition of extra interactions. The thermodynamics of the original TPM is trivial, while its dynamics is glassy, as usual in Kinetically…