Related papers: Non-linear and non-empirical double hybrid density…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
We investigate the linear and non-linear optical response of two-dimensional (2D) interacting electron fluids confined by a strong non-parabolic potential. We show that such fluids may exhibit higher-harmonic spectra under realistic…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
Non-Abelian gauge offers a powerful route to engineer novel topological phenomena. Here, we systematically investigate a two-dimensional (2D) non-Hermitian Hatano-Nelson model incorporating SU(2) non-Abelian gauge, demonstrating the…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
We investigate a number of formal properties of the adiabatic strictly-correlated electrons (SCE) functional, relevant for time-dependent potentials and for kernels in linear response time-dependent density functional theory. Among the…
We introduce a size-consistent and orbital-invariant formalism for constructing correlation functionals based on the adiabatic connection for density functional theory (DFT). By constructing correlation energy matrices for the weak and…
We study non-linear adiabatic connection paths in density-functional theory using modified electron-electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allows to…
We demonstrate the synthesis of sparse sampling and machine learning to characterize and model complex, nonlinear dynamical systems over a range of bifurcation parameters. First, we construct modal libraries using the classical proper…
Modern Hopfield Neural Networks (HNNs), also known as Dense Associative Memories (DAMs), enhance the performance of simple recurrent neural networks by leveraging the nonlinearities in their energy functions. They have broad applications in…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
The density functional theory of nuclear structure provides a many-particle wave function that is useful for static properties, but an extension of the theory is necessary to describe correlation effects or other dynamic properties. Here we…
Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed…
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple…
We find the recently developed strongly constrained and appropriately normed (SCAN) functional, now widely used in calculations of many materials, is not able to reliably describe the properties of deep defects and small polarons in a set…
Non-diagonal couplings to a bosonic bath completely change polaronic dynamics, from the usual diagonally-coupled paradigm of smoothly-varying properties. We study, using analytic and numerical methods, a model having both diagonal Holstein…
In this letter we discuss the analyticity properties of the Wilson-loop correlation functions relevant to the problem of soft high-energy scattering, directly at the level of the functional integral, in a genuinely nonperturbative way. The…
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Addressing this issue, we demonstrate that very accurate…