相关论文: Spin-flip pair-density functional theory: A practi…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
The dynamical properties of classical fluids at pico-liter scale attract experimentally and theoretically much attention in the soft-matter and biophysics communities, due to the appearance of the microfluidics, also called 'lab-on-a-chip',…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Spin-dynamics techniques can now be used to study the deterministic time-dependent behavior of magnetic systems containing over 10^5 spins with quite good accuracy. This approach will be introduced, including the theoretical foundations of…
A density functional theory for colloidal dynamics is presented which includes hydrodynamic interactions between the colloidal particles. The theory is applied to the dynamics of colloidal particles in an optical trap which switches…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
We adapted the SWAP molecular dynamics algorithm for use in lattice Ising spin models. We dressed the spins with a randomly distributed length and we alternated long-range spin exchanges with conventional single spin flip Monte Carlo…
We present a theory for the steady-state dynamics of a two-dimensional system of spherically symmetric active Brownian particles. The derivation of the theory consists of two steps. First, we integrate out the self-propulsions and obtain a…
Multiscale dynamics are ubiquitous in applications of modern science. Because of time scale separation between relatively small set of slowly evolving variables and (typically) much larger set of rapidly changing variables, direct numerical…
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
The impact of the spin-flip terms on the (static and dynamic) charge and spin correlations in the Luttinger-liquid ground state of the 1D $t-J$ model is assessed by comparison with the same quantities in the 1D $t-J_z$ model, where…
Electronic states with fractional spins arise in systems with large static correlation (strongly correlated systems). Such fractional-spin states are shown to be ensembles of degenerate ground states with normal spins. It is proven here…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
In many oscillatory or excitable systems, dynamical patterns emerge which are stationary or periodic up in a moving frame of reference. Examples include traveling waves or spiral waves in chemical systems or cardiac tissue. We present a…
Interacting quantum spin models are remarkably useful for describing different types of physical, chemical, and biological systems. Significant understanding of their equilibrium properties has been achieved to date, especially for the case…
We consider a process where a spin hops across a discrete network and at certain sites couples to static spins. While this setting is implementable in various scenarios (e.g quantum dots or coupled cavities) the physics of such processes is…
We review various theoretical methods that have been used in recent years to calculate dynamical correlation functions of many-body systems. Time-dependent correlation functions and their associated frequency spectral densities are the…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…