Related papers: Bootstrap approximation for the exchange-correlati…
Coupled Maxwell and time-dependent orbital-free calculations are implemented and tested to describe the interaction of electromagnetic waves and matter. The currents and induced fields predicted by the orbital-free calculations are compared…
Interpolation and approximation of functionals with conditionally positive definite kernels is considered on sets of centers that are not determining for polynomials. It is shown that polynomial consistency is sufficient in order to define…
The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency-dependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the…
It is shown that the exchange-correlation part of the action functional $A_{xc}[\rho (\vec r,t)]$ in time-dependent density functional theory , where $\rho (\vec r,t)$ is the time-dependent density, is invariant under the transformation to…
The "ACFD-RPA" correlation energy functional has been widely applied to a variety of systems to successfully predict energy differences, and less successfully predict absolute correlation energies. Here we present a parameter-free…
The accurate description of the optical spectra of insulators and semiconductors remains an important challenge for time-dependent density-functional theory (TDDFT). Evidence has been given in the literature that TDDFT can produce bound as…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
This paper provides new uniform rate results for kernel estimators of absolutely regular stationary processes that are uniform in the bandwidth and in infinite-dimensional classes of dependent variables and regressors. Our results are…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
We review the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. The quantum defect on the negative energy side of the spectrum and the phase shift on the…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
We propose an ansatz without adjustable parameters for the calculation of dynamical structure factor. The ansatz combines quasi-particle Green's function, especially the contribution from the renormalization factor, and the…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
Bursts of images exhibit significant self-similarity across both time and space. This motivates a representation of the kernels as linear combinations of a small set of basis elements. To this end, we introduce a novel basis prediction…
Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. We introduce a diagrammatic Monte Carlo technique based on algorithmic…
In this paper, we construct a moment inequality for mixing dependent random variables, it is of independent interest. As applications, the consistency of the kernel density estimation is investigated. Several limit theorems are established:…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
Multivariate time series data that capture the temporal evolution of interconnected systems are ubiquitous in diverse areas. Understanding the complex relationships and potential dependencies among co-observed variables is crucial for the…