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Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…

Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…

Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…

The notion of linear finite transducer (LFT) plays a crucial role in some cryptographic systems. In this paper we present a way to get an approximate value, by random sampling, for the number of non-equivalent injective LFTs. By introducing…

We present a new approach to calculate the particle distribution function about relativistic shocks including synchrotron losses using the method of lines with an explicit finite difference scheme. A steady, continuous, one dimensional…

This article reviews on-shell methods for analytic computation of loop amplitudes, emphasizing techniques based on unitarity cuts. Unitarity techniques are formulated generally but have been especially useful for calculating one-loop…

We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

Electromagnetic multipole responses are key inputs to model the structure, decay and reaction of atomic nuclei. With the introduction of the finite amplitude method (FAM), large-scale calculations of the nuclear linear response in heavy…

We present the basic concepts and our recent developments in the density functional approaches with the Skyrme functionals for describing nuclear dynamics at low energy. The time-dependent density-functional theory (TDDFT) is utilized for…

We review the recent progress on the numerical implementation of the Loop-Tree Duality Method (LTDM) for the calculation of scattering amplitudes. A central point is the analysis of the singularities of the integrand. In the framework of…

The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

A method of calculating giant resonance strength functions using Time-Dependent Hartree-Fock techniques is described. An application to isoscalar giant monopole resonances in spherical nuclei is made, thus allowing a comparison between…

The time-dependent superfluid local density approximation (TDSLDA) is an extension of the Hohenberg-Kohn density functional theory (DFT) to time-dependent phenomena in superfluid fermionic systems. Unlike linear response theory, which is…

We introduce the multivariate decomposition finite element method (MDFEM) for solving elliptic PDEs with uniform random diffusion coefficients. We show that the MDFEM can be used to reduce the computational complexity of estimating the…

Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…

Solving Computational Fluid Dynamics (CFD) problems requires the inversion of a linear system of equations, which can be done using a quantum algorithm for matrix inversion arxiv:1806.01838. However, the number of shots required to measure…

Starting from the adiabatic time-dependent Hartree-Fock approximation (ATDHF), we propose an efficient method to calculate the Thouless-Valatin moments of inertia for the nuclear system. The method is based on the rapid convergence of the…

The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the…

Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…