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

We calculate the dynamical spin-spin correlation functions of a Kondo dot coupled to two noninteracting leads held at different chemical potentials. To this end we generalize a recently developed real-time renormalization group method in…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…

Understanding how stick-slip dynamics manifests in diverse physical conditions is a crucial topic in tribology. Although it has been extensively studied in simple frictional configurations, the characterization of stick-slip behavior in…

The shell-model-like approach (SLAP) based on cranking covariant density functional theory (CDFT) with a separable pairing force is developed. The developed cranking CDFT-SLAP with separable pairing force is applied to investigate the…

We present a method for studying the excitations of low-dimensional quantum spin systems based on the Jordan-Wigner transformation. Using an extended RPA-scheme we calculate the correlation function of neighboring spin flips which well…

We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…

Metastable condensed matter typically fluctuates about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of…

New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…

This technical report provides an in-depth evaluation of both established and state-of-the-art methods for simulating constrained rigid multi-body systems with hard-contact dynamics, using formulations of Nonlinear Complementarity Problems…

Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates…

We analyze the bootstrap approach (a dual optimization method to the variational approach) to one-dimensional spin chains, leveraging semidefinite programming to extract numerical results. We study how correlation functions in the ground…

One of quantum physics' fundamental, but largely unsolved, problems is the computation of the correlation functions in many-body systems. In this paper we address this problem in the case of one-dimensional spinor gases with repulsive…

Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…

We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

We propose a semiclassical framework for solving open quantum dynamics in driven-dissipative spin systems. Our method consists of generalized spin-wave approximations tailored to describing quantum trajectories unravelled from the master…

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…

We simulate the collective dynamics in spin lattices with long range interactions and collective decay in one, two and three dimensions. Starting from a dynamical mean-field approach derived by local factorization of the density operator we…

We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…