Related papers: A composite ansatz for the calculation of dynamica…
Classical MD data on the charge-charge dynamic structure factor of two-component plasmas (TCP) modeled in Phys. Rev. A 23, 2041 (1981) are analyzed using the sum rules and other exact relations. The convergent power moments of the imaginary…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
Inclusive deep inelastic scattering factorization combines two features that are often treated separately: an asymptotic reconstruction of the current-current matrix element from hard and long-distance data, and an invariance under finite…
Change point tests for abrupt changes in the mean of functional data, i.e., random elements in infinite-dimensional Hilbert spaces, are either based on dimension reduction techniques, e.g., based on principal components, or directly based…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
A technique allowing for a perturbative treatment of nonlocal corrections to the single-site dynamical mean-field theory (DMFT) in finite dimensions is developed. It is based on the observation that in the case of strong electron…
This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…
The contribution of the valence electrons to the Compton profiles of the alkali metals is calculated using density functional theory. We show that the Compton profiles can be modeled by a $q-$Gaussian distribution, which is characterized by…
We develop a nonperturbative dynamical theory (NDT) to calculate the retarded Green's function under nonequilibrium conditions. The NDT is particularly useful for treating nonequilibrium transport problems in systems with strong…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
We study the dynamic structure factor $S(\vec{q},\omega)$ of superfluid 4He at zero temperature in the roton momentum region and beyond using field-theoretical Green's function techniques. We start from the Gavoret-Nozi\`{e}res two-particle…
The role of dynamical pairing in induced fission dynamics is investigated using the time-dependent generator coordinate method in the Gaussian overlap approximation, based on the microscopic framework of nuclear energy density functionals.…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
Applying numerical techniques to a model recently proposed for the one dimensional spin-Peierls compound CuGeO_3, we calculate dynamical properties that can be directly compared with inelastic neutron scattering data and angle-resolved…
Correlation functions, such as static and dynamic structure factors, offer a versatile approach to analyzing atomic-scale structure and dynamics. By having access to the full dynamics from atomistic simulations, they serve as valuable tools…
A novel determinantal representation for matrix elements of local spin operators between Bethe wave functions of the one-dimensional s=1/2 XXZ model is used to calculate transition rates for dynamic spin structure factors in the planar…
Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…