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

This paper extends the high-order entropy stable (ES) adaptive moving mesh finite difference schemes developed in [14] to the two- and three-dimensional (multi-component) compressible Euler equations with the stiffened equation of state.…

Bayesian density deconvolution using nonparametric prior distributions is a useful alternative to the frequentist kernel based deconvolution estimators due to its potentially wide range of applicability, straightforward uncertainty…

While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…

We present an exact expression for the frequency-dependent Kohn-Sham exact-exchange (EXX) kernel for periodic insulators, which can be employed for the calculation of electronic response properties within time-dependent (TD)…

The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…

An effective-medium theory (EMT) is developed to predict the effective permittivity \epsilon_eff of dense random dispersions of high optical-conductivity metals such as Ag, Au and Cu. Dependence of \epsilon_eff on the volume fraction \phi,…

The Efficient Adaptive Transformer (EAT) framework unifies three adaptive efficiency techniques - progressive token pruning, sparse attention, and dynamic early exiting - into a single, reproducible architecture for input-adaptive…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

Nuclear symmetry energy $E_{\rm{sym}}(\rho)$ at density $\rho$ is normally expanded or simply parameterized as a function of $\chi=(\rho-\rho_0)/3\rho_0$ in the form of $E_{\rm{sym}}(\rho)\approx…

Exact density-functional theory is reconstructed here from its convex variational structure as two parallel exact ensemble hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninteracting hierarchy rooted in…

Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…

Employing the standard hard-scattering approach and the running coupling method we calculate a class of power-suppressed corrections $\sim 1/Q^{2n},n=1,2,3,...$ to the electromagnetic $\pi^0\gamma$ transition form factor (FF)…

Concise and reliable modeling for aggregating power flexibility of distributed energy resources in active distribution networks (ADNs) is a crucial technique for coordinating transmission and distribution networks. Our recent research has…

This paper deals with the asymptotic behavior and FEM error analysis of a class of strongly damped wave equations using a semidiscrete finite element method in spatial directions combined with a finite difference scheme in the time…

Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…

Exponential families are widely used in machine learning, including many distributions in continuous and discrete domains (e.g., Gaussian, Dirichlet, Poisson, and categorical distributions via the softmax transformation). Distributions in…

In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…

In crowded fields, small-aperture photometry can reduce contamination errors from neighboring sources compared to larger aperture photometry. However, the UVIS encircled energy (EE) varies with detector position and focus variations on…

As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension…

This thesis includes analysis of disordered spin ensembles corresponding to Exact Cover, a multi-access channel problem, and composite models combining sparse and dense interactions. The satisfiability problem in Exact Cover is addressed…