相关论文: A Multimode Classical Hierarchical Fokker-Planck E…
Starting with a microscopic (individual-based) Brownian dynamics model of charged particles (ions), its macroscopic description is derived as a system of partial differential equations that govern the evolution of ion concentrations in…
Quantum beats in nonlinear spectroscopy of molecular aggregates are often attributed to electronic phenomena of excitonic systems, while nuclear degrees of freedom are commonly included into models as overdamped oscillations of bath…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
We analyze the diffusion of a Brownian particle in a fluid under stationary flow. By using the scheme of non-equilibrium thermodynamics in phase space, we obtain the Fokker-Planck equation which is compared with others derived from kinetic…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
Water is an ubiquitous liquid that has several exotic and anomalous properties. Despite its apparent simple chemical formula, its capability of forming a dynamic network of hydrogen bonds leads to a rich variety of physics. Here we study…
The theory of stochastic processes impacts both physical and social sciences. At the molecular scale, stochastic dynamics is ubiquitous because of thermal fluctuations. The Fokker-Plank-Smoluchowski equation models the time evolution of the…
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…
A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
Because of their central importance in chemistry and biology, water molecules have been the subject of decades of intense spectroscopic investigations. Rotational spectroscopy of water vapor has yielded detailed information about the…
Multicomponent relativistic fluids have been studied for decades. However, simulating the dynamics of the particles and fluids in such a mixture has been a challenge due to the fact that such simulations are computationally expensive in…
Triadic interactions are the fundamental mechanism of energy transfer in fluid flows. This work introduces bispectral mode decomposition as a direct means of educing flow structures that are associated with triadic interactions from…
At room temperature, low frequency vibrations at far-infrared frequencies are thermally excited ($k_B T > h \nu$) and not restricted to harmonic fluctuations around a single potential energy minimum. For folded proteins, these intrinsically…
A meshfree Lagrangian method for the fluctuating hydrodynamic equations (FHEs) with fluid-structure interactions is presented. Brownian motion of the particle is investigated by direct numerical simulation of the fluctuating hydrodynamic…
We present a hybrid spectral element-Fourier spectral method for solving the coupled system of Navier-Stokes and Cahn-Hilliard equations to simulate wall-bounded two-phase flows in a three-dimensional domain which is homogeneous in at least…
We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the relation between the algebraic and…
Problems in the field of open quantum systems often involve an environment that strongly influences the dynamics of excited states. Here we present a numerical method to model optical spectra of non-Markovian open quantum systems. The…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
We solve the time-dependent Fokker-Planck equation for a two-dimensional active Brownian particle exploring a circular region with an absorbing boundary. Using the passive Brownian particle as basis states and dealing with the activity as a…