相关论文: Spin-flip pair-density functional theory: A practi…

As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…

Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…

A one dimensional trap model for a thermally activated classical particle is introduced to simulate driven dynamics in presence of "ageing" effects. The depth of each trap increases with the time elapsed since the particle has fallen into…

We consider two particles performing continuous-time nearest neighbor random walk on $\mathbb Z$ and interacting with each other when they are at neighboring positions. Typical examples are two particles in the partial exclusion process or…

We describe a controllable and unbiased strong-coupling diagrammatic Monte Carlo technique that is applicable to a wide range of fermionic systems and spin models. Unlike previous strong coupling methods that generally rely on the…

Our ability to numerically model and understand the complex flow behavior of solid-bearing suspensions has increased significantly over the last couple of years, partly due to direct numerical simulations that compute flow around individual…

Dynamical decoupling is a technique aimed at suppressing the interaction between a quantum system and its environment by applying frequent unitary operations on the system alone. In the present paper, we analytically study the dynamical…

Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…

We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…

Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…

We compare the continuous and discrete truncated Wigner approximations of various spin models' dynamics to exact analytical and numerical solutions. We account for all components of spin-spin correlations on equal footing, facilitated by a…

A generalized effective spin-chain model is developed for studies of strongly interacting spinor gases in a one-dimensional (1D) optical lattice. The spinor gas is mapped to a system of spinless fermions and a spin-chain. A generalized…

Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic time scales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…

We study the depolarization dynamics of a dense ensemble of dipolar interacting spins, associated with nitrogen-vacancy centers in diamond. We observe anomalously fast, density-dependent, and non-exponential spin relaxation. To explain…

We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…

We develop a drift-diffusion equation that describes electron spin polarization density in two-dimensional electron systems. In our approach, superpositions of spin-up and spin-down states are taken into account, what distinguishes our…

A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…

We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…