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Bulletin of the American Physical Society

General Multi-Species Dynamical Density Functional Theory

Benjamin D. Goddard, Andreas Nold, Nikos Savva, Grigorios A. Pavliotis, Serafim Kalliadasis

Published Nov 20, 2012• 0 citations
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We study reaction-diffusion processes with multi-species of particles on a hypercubic lattice. We define the particle density operators for multi-species case and express the time evolution equation of correlation functions in quantum Hamiltonian formalism. We consider the conditions that the time evolution of correlation functions does not generate higher-order correlation functions. These conditions are called the closed conditions. Moreover we generalize the dual processes which are known in the symmetric exclusion processes and find that the Hamiltonian of the dual processes fixes the time evolution of correlation functions of processes with multi-species of particles.
We develop the multi-layer multi-configuration time-dependent Hartree method for bosons (ML-MCTDHB), a variational numerically exact ab initio method for studying the quantum dynamics and stationary properties of general bosonic systems. ML-MCTDHB takes advantage of the permutation symmetry of identical bosons, which allows for investigations of the quantum dynamics from few to many-body systems. Moreover, the multi-layer feature enables ML-MCTDHB to describe mixed bosonic systems consisting of arbitrary many species. Multi-dimensional as well as mixed-dimensional systems can be accurately and efficiently simulated via the multi-layer expansion scheme. We provide a detailed account of the underlying theory and the corresponding implementation. We also demonstrate the superior performance by applying the method to the tunneling dynamics of bosonic ensembles in a one-dimensional double well potential, where a single-species bosonic ensemble of various correlation strengths and a weakly interacting two-species bosonic ensemble are considered.
We consider a multi-species mixture of interacting bosons, N1 bosons of mass m1, N2 bosons of mass m2, and N3 bosons of mass m3, in a harmonic trap with frequency ω. The corresponding intra-species interaction strengths are λ11, λ22, and λ33, and the inter-species interaction strengths are λ12, λ13, and λ23. When the shape of all interactions is harmonic, the system corresponds to the generic multi-species harmonic-interaction model, which is exactly solvable. We start by solving the many-particle Hamiltonian and concisely discussing the ground-state wavefunction and energy in explicit forms as functions of all parameters, the masses, numbers of particles, and the intra-species and inter-species interaction strengths. We then explicitly compute the reduced one-particle density matrices for all the species and diagonalize them, thus generalizing the treatment by the authors earlier. The respective eigenvalues determine the degree of fragmentation of each species. As an application, we focus on phenomena that do not arise in the corresponding single-species or two-species systems. For instance, we consider a mixture of two kinds of bosons in a bath made by a third kind, controlling the fragmentation of the former by coupling to the latter. Another example exploits the possibility of different connectivities (i.e., which species interacts with which species) in the mixture, and demonstrates how the fragmentation of species 3 can be manipulated by the interaction between species 1 and species 2, when species 3 and 1 do not interact with each other. We highlight the properties of fragmentation that only appear in the multi-species mixture. Further applications are briefly discussed.