相关论文: Mean-field Matsubara dynamics: Analysis of path-in…

Matsubara dynamics is the classical dynamics which results when imaginary-time path-integrals are smoothed; it conserves the quantum Boltzmann distribution and appears in drastically approximated form in path-integral dynamics methods such…

We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the `Classical Wigner' approximation. Here, we show that the further approximation of this `Matsubara dynamics' gives rise…

We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or classical Wigner approximation) results in a classical dynamics which conserves the quantum Boltzmann distribution. We…

Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally-measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first…

Matsubara dynamics has recently emerged as the most general form of a quantum-Boltzmann-conserving classical dynamics theory for the calculation of single-time correlation functions. Here, we present a generalization of Matsubara dynamics…

Accurate and efficient simulation of nonadiabatic dynamics is highly desirable for understanding charge and energy transfer in complex systems. A key criterion for obtaining an accurate method is conservation of the Quantum Boltzmann…

The Bose-Hubbard model effectively describes bosons on a lattice with on-site interactions and nearest-neighbour hopping, serving as a foundational framework for understanding strong particle interactions and the superfluid to Mott…

We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian, bead coordinates. The curvilinear coordinates are used…

Recent studies of electrical transport, both theoretical and experimental, near the bandwidth-tuned Mott metal-insulator transition have uncovered apparent quantum critical scaling of the electrical resistivity at elevated temperatures,…

Measuring the vibronic spectrum probes dynamical processes in molecular systems. When interpreted via suitable theoretical tools, the experimental data provides comprehensive information about the system in question. For complex many-body…

We present a quantum statistical analysis of a microscopic mean-field model of structural glasses at low temperatures. The model can be thought of as arising from a random Born von Karman expansion of the full interaction potential. The…

An approximate approach to quantum vibrational dynamics, "Brownian Chain Molecular Dynamics (BCMD)", is proposed to alleviate the chain resonance and curvature problems in the imaginary time-based path integral (PI) simulation. Here the…

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…

We obtain thermostatted ring polymer molecular dynamics (TRPMD) from exact quantum dynamics via Matsubara dynamics, a recently-derived form of linearization which conserves the quantum Boltzmann distribution. Performing a contour integral…

The quantum thermal average plays a central role in describing the thermodynamic properties of a quantum system. Path integral molecular dynamics (PIMD) is a prevailing approach for computing quantum thermal averages by approximating the…

Here we show how, in the ultra-strongly-coupled spin-boson model, apparently unphysical "Matsubara modes" are required not only to regulate detailed balance, but also to arrive at a correct and physical description of the non-perturbative…

In this talk I review some recent developments which shed light on the main connections between structural glasses and mean-field spin glass models with a discontinuous transition. I also discuss the role of quantum fluctuations on the…

The Hubbard model represents the fundamental model for interacting quantum systems and electronic correlations. Using the two-dimensional half-filled Hubbard model at weak coupling as a testing ground, we perform a comparative study of a…

Mean field theory for the time evolution of quantum meson fields is studied in terms of the functional Schroedinger picture with a time-dependent Gaussian variational wave functional. We first show that the equations of motion for the…

The Iterated Perturbation Theory (IPT) equations of the Dynamical Mean Field Theory (DMFT) for the half-filled Hubbard model, are solved on nearly real frequencies at various values of the Hubbard parameters $U$, to investigate the nature…