相关论文: Solving Lyapunov equations for electrically driven…

A decade ago Rhie \et (Phys. Rev. Lett. {\bf 90}, 247201 (2003)) reported that when ferromagnetic nickel is subject to an intense ultrashort laser pulse, its exchange splitting is reduced quickly. But to simulate such reduction remains a…

We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory level based on maximally localized Wannier functions combined…

Time-Dependent Density Functional Theory (TDDFT) has recently been extended to describe many-body open quantum systems (OQS) evolving under non-unitary dynamics according to a quantum master equation. In the master equation approach,…

A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…

Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…

Several modern technologies for energy storage and conversion are based on the screening of electric charge on the surface of porous electrodes by ions in an adjacent electrolyte. This so-called electric double layer (EDL) exhibits an…

Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…

The formation of nanoscale domains (NDs) in correlated liquids and the emerging collective magnetic properties have been suggested as key mechanisms governing ion transport under external magnetic fields (eMFs). However, the molecular-level…

In this paper we employ all-electron time dependent density functional theory (TDDFT) to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of alkali-metal atoms Li, Na, K, alkali-metal atom…

We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…

Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…

We study the steady state response of a dilute monovalent electrolyte solution to an external source with a constant relative velocity with respect to the fluid. The source is taken as a combination of three perturbations: an external force…

We study the convergence analysis for general degenerate and non-reversible stochastic differential equations (SDEs). We apply the Lyapunov method to analyze the Fokker-Planck equation, in which the Lyapunov functional is chosen as a…

Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…

In multispecies electrolyte solutions, even in the absence of an external electric field, differences in ion diffusivities induce an electric potential and generate additional fluxes for each species. This electro-diffusion process is…

It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…

In this work, we explore the statistical physics of colloidal particles that interact with electrolytes via ion-specific interactions. Firstly we study particles interact weakly with electrolyte using linear response theory. We find that…

We employ Reactive Dynamical Density Functional Theory (R-DDFT) and Reactive Brownian Dynamics (R-BD) simulations to investigate the dynamics of a suspension of active soft Gaussian colloids with binary interaction switching, i.e., a…