相关论文: Reduced Dynamical Maps in Finite Temperature Vibro…

Recently, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] has been demonstrated to be an efficient and accurate electronic structure method for studying the ground-state…

The simulation of atmospheric flows by means of traditional discretization methods remains computationally intensive, hindering the achievement of high forecasting accuracy in short time frames. In this paper, we apply three reduced order…

This chapter discusses the way in which dimensionality reduction algorithms such as diffusion maps and sketch-map can be used to analyze molecular dynamics trajectories. The first part discusses how these various algorithms function, as…

Complex chaotic dynamics, seen in natural and industrial systems like turbulent flows and weather patterns, often span vast spatial domains with interactions across scales. Accurately capturing these features requires a high-dimensional…

In this article we address the study of ion charge transport in the biological channels separating the intra and extracellular regions of a cell. The focus of the investigation is devoted to including thermal driving forces in the…

Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the density matrix evolution, statistical averaging of initial…

In this work we study the behaviour of two weakly coupled quantum systems, described by a separable density operator; one of them is a single oscillator, representing a microscopic system, while the other is a set of oscillators which…

In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…

We develop analytical and numerical methods for the matrix thermofield in the large $N$ limit. Through the double collective representation on the Schwinger-Keldysh contour, it provides thermodynamical properties and finite temperature…

We consider model order reduction of parameterized Hamiltonian systems describing nondissipative phenomena, like wave-type and transport dominated problems. The development of reduced basis methods for such models is challenged by two main…

Accurate specification and prediction of the ionosphere-thermosphere (IT) environment, driven by external forcing, is crucial to the space community. In this work, we present a new transformative framework for data assimilation and…

Diffusion-based re-ranking methods are effective in modeling the data manifolds through similarity propagation in affinity graphs. However, positive signals tend to diminish over several steps away from the source, reducing discriminative…

We describe a method to obtain the reduced density matrix (RDM) correct up to second order in system-bath coupling in \emph{nonequilibrium} steady state situations. The RDM is obtained via a scheme based on analytic continuation, using the…

We derive the low temperature thermodynamic equations corrected by virtual processes for integrable QFT on large but finite size space circle. Obtained TBA's are solved numerically for the sinh-Gordon model. We also derive corresponding…

A reduced kinetic method (RKM) with a first-principle collision operator is introduced in a 1D2V planar geometry and implemented in a computationally inexpensive code to investigate non-local ion heat transport in multi-species plasmas. The…

This paper presents an extension of the hybrid scheme proposed by Wang et al. (J. Comput. Phys. 229 (2010) 169-180) for numerical simulation of compressible isotropic turbulence to flows with higher turbulent Mach numbers. The scheme still…

For complex molecules, nuclear degrees of freedom can act as an environment for the electronic `system' variables, allowing the theory and concepts of open quantum systems to be applied. However, when molecular system-environment…

The variational determination of the two-fermion reduced density matrix is described for harmonically trapped, ultracold few-fermion systems in one dimension with equal spin populations. This is accomplished by formulating the problem as a…

We consider an open quantum Fermi-system which consists of a single degenerate level with pairing interactions embedded into a superconducting bath. The time evolution of the reduced density matrix for the system is given by Linblad master…

Chemical kinetic models in terms of ordinary differential equations correspond to finite dimensional dissipative dynamical systems involving a multiple time scale structure. Most dimension reduction approaches aimed at a slow…