相关论文: Spin-flip pair-density functional theory: A practi…
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…
We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at large coupling strengths and, more generally, to gain new…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
Sliding cable system with frictions is encountered in many engineering applications. Such system is typically characterized by existences of complex and varied motion states of different sliding nodes (pulleys), which leads to significant…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using the density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are…
Developments in dynamical systems theory provides new support for the macroscale modelling of pdes and other microscale systems such as Lattice Boltzmann, Monte Carlo or Molecular Dynamics simulators. By systematically resolving subgrid…
We present a new dynamical proof of the Thouless-Anderson-Palmer (TAP) equations for the classical Sherrington-Kirkpatrick spin glass at sufficiently high temperature. In our derivation, the TAP equations are a simple consequence of the…
This paper presents a numerical study of flow through static random assemblies of monodisperse, spherical particles. A lattice Boltzmann approach based on a two relaxation time collision operator is used to obtain reliable predictions of…
For over 30 years, mode-coupling theory (MCT) has been the de facto theoretic description of dense fluids and the liquid-glass transition. MCT, however, is limited by its ad hoc construction and lacks a mechanism to institute corrections.…
We address the real-time dynamics of lattice quantum spin models coupled to single or multiple Markovian dissipative reservoirs using the method of closed hierarchies of correlation functions. This approach allows us to solve a number of…
We investigate the momentum-resolved spin and charge susceptibilities, as well as the chemical potential and double occupancy in the two-dimensional Hubbard model as functions of doping, temperature and interaction strength. Through these…
We present a new method to solve the dynamics of disordered spin systems on finite time-scales. It involves a closed driven diffusion equation for the joint spin-field distribution, with time-dependent coefficients described by a dynamical…
We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few functionals of the pair correlation function, involving two-body…
A method for extending traditional plasma transport theories into the strong coupling regime is presented. Like traditional theories, this is based on a binary scattering approximation, but where physics associated with many body…
We develop a bottom-up formulation of spin-kinetic theory for hot and/or dense plasmas. We introduce scalar and axial-vector phase-space functions as dynamical variables that parametrize both spin-averaged and spin-dependent distribution…
The method for calculation of the correlation functions of the Ising-type systems with short-range interaction and with arbitrary value of spin is developed within cluster approximation. For the Ising model (spin $S^z=\pm1$) the expressions…