相关论文: Efficient density-fitted explicitly correlated dis…

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…

Power distribution networks are increasingly hosting controllable and flexible distributed energy resources (DERs) that, when aggregated, can provide ancillary support to transmission systems. However, existing aggregation schemes often…

We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the…

Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…

We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…

We derive a minimal basis of kernels furnishing the perturbative expansion of the density contrast and velocity divergence in powers of the initial density field that is applicable to cosmological models with arbitrary expansion history,…

Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…

The consistency relations in large scale structure relate the lower-order correlation functions with their higher-order counterparts. They are direct outcome of the underlying symmetries of a dynamical system and can be tested using data…

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…

In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…

Transport and the approach to equilibrium in interacting classical and quantum systems is a challenging problem of both theoretical and experimental interest. One useful organizing principle characterizing equilibration is the dissipative…

We present results from a comprehensive partial-wave analysis of pi+-p elastic scattering and charge-exchange data, covering the region from threshold to 2.1 GeV in the lab pion kinetic energy, employing a coupled-channel formalism to…

The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…

Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

Under the standard perturbation theory (SPT), we obtain the fully consistent third-order density fluctuation and kernels for the general dark energy models without using the Einstein-de Sitter (EdS) universe assumption for the first time.…

Increasing integration of distributed energy resources (DERs) within distribution feeders provides unprecedented flexibility at the distribution-transmission interconnection. To exploit this flexibility and to use the capacity potential of…

Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…

In a previous paper, I demonstrated the accuracy of simple, precessing, power ellipse (p-ellipse) approximations to orbits of low-to-moderate eccentricity in power-law potentials. Here I explore several extensions of these approximations to…