Related papers: A real-space, rela-time method for the dielectric …
We propose a method for the data-driven inference of temporal evolutions of physical functions with deep learning. More specifically, we target fluid flows, i.e. Navier-Stokes problems, and we propose a novel LSTM-based approach to predict…
A nonlocal quantum model is presented for calculating the atomic dielectric response to a strong laser electric field. By replacing the Coulomb potential with a nonlocal potential in the Schrodinger equation, a 3+1D calculation of the…
We develop a scheme to exactly evaluate the correlation energy in the random-phase approximation, based on linear response theory. It is demonstrated that our formula is completely equivalent to a contour integral representation recently…
We develop a recursive computational procedure to efficiently calculate the macroscopic dielectric function of multi-component metamaterials of arbitrary geometry and composition within the long wavelength approximation. Although the…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…
Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
The exact exchange potential in time-dependent density-functional theory is defined as an orbital functional through the time-dependent optimized effective potential (TDOEP) method. We numerically solve the TDOEP integral equation for the…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
We introduce a simple approach how an electromagnetic environment can be efficiently embedded into state-of-the-art electronic structure methods, taking the form of radiation-reaction forces. We demonstrate that this self-consistently…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
The analytical gradient for periodic systems is presented, for the case of metallic systems. The total energy and the free energy are computed on the Hartree-Fock or density functional level, with the wave function being expanded in terms…
We develop a classical microscopic model of a dielectric. The model features nonlinear interaction terms between polarizable dipoles and lattice vibrations. The lattice vibrations are found to act as a pseudo-reservoir, giving broadband…
Inaccurate estimates of the thermospheric density are a major source of error in low Earth orbit prediction. To improve orbit prediction, real-time density estimation is required. In this work, we develop a reduced-order dynamic model for…
The dynamics of strongly interacting trapped dilute Fermi gases (dilute in the sense that the range of interatomic potential is small compared with inter-particle spacing) is investigated in a single-equation approach to the time-dependent…
The equations of time-dependent density functional theory are derived, via the expression for the quantum weak value, from ring polymer quantum theory using a symmetry between time and imaginary time. The imaginary time path integral…