Related papers: Non-linear and non-empirical double hybrid density…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…
We present an efficient implementation of the van der Waals density functional of Dion et al [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spacial integral. We factorize the integration…
The problem of estimating a linear functional based on observational data is canonical in both the causal inference and bandit literatures. We analyze a broad class of two-stage procedures that first estimate the treatment effect function,…
We calculate the electron screening effect in low energy nuclear fusion reactions by taking non-adiabaticity of the tunnleing process into account. In order to investigate deviations from the adiabatic limit, we use the dynamical norm…
We consider the problem of detecting a rectangle of activation in a grid of sensors in d-dimensions with noisy measurements. This has applications to massive surveillance projects and anomaly detection in large datasets in which one detects…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
The nonadiabatic electron-phonon corrections for the superconducting pairing are investigated for a specific tight-binding model corresponding to a 2d square lattice. This permits to investigate the role of various specific properties like…
Signal processing is rich in inherently continuous and often nonlinear applications, such as spectral estimation, optical imaging, and super-resolution microscopy, in which sparsity plays a key role in obtaining state-of-the-art results.…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
In non-Hermitian systems, it is a counterintuitive feature of the non-Hermitian skin effect (NHSE) that the energy spectrum and eigenstates can be totally different under open or periodic boundary conditions, suggesting that non-Hermitian…
As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension…
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
We derive an energy density functional for non-relativistic spin one-half fermions in the limit of a divergent two-body scattering length. Using an epsilon expansion around d=4-epsilon spatial dimensions we compute the coefficient of the…
A systematic investigation of even-even superheavy elements in the region of proton numbers $100 \leq Z \leq 130$ and in the region of neutron numbers from the proton-drip line up to neutron number $N=196$ is presented. For this study we…
In this paper, we study numerical discretizations to solve density functional models in the "strictly correlated electrons" (SCE) framework. Unlike previous studies our work is not restricted to radially symmetric densities. In the SCE…
A recent modification, r$^2$SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional mostly eliminates numerical instabilities and attendant integration grid sensitivities exhibited by SCAN.…
The non-radiative electron-relaxation dynamics in C$_{60}$ molecule is studied after selective initial photoexcitations. The methodology includes nonadibabtic molecular simulation combined with time-dependent density functional theory (DFT)…