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We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…

We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamiltonian. The proposed approach splits the subspace containing…

Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…

Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…

The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…

We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…

We calculate the exact transmission coefficient of a quantum wire in the presence of a single point defect at the wire's cut-off frequencies. We show that while the conductance pattern (i.e., the scattering) is strongly affected by the…

Coherent elastic neutrino-nucleus scattering (CE$\nu$NS) stands out as a pivotal process for precision tests of the Standard Model electroweak sector, investigations of neutrino properties, and searches for new physics (NP). Recent…

Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices. An accurate modeling of the optical interactions in these…

We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…

Quantum sensors based on spin defect ensembles have seen rapid development in recent years, with a wide array of target applications. Historically, these sensors have used optical methods to prepare or read out quantum states. However,…

A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…

We investigate the feasibility of early fault-tolerant quantum algorithms focusing on ground-state energy estimation problems. In particular, we examine the computation of the cumulative distribution function (CDF) of the spectral measure…

Many computational models have been developed to predict the rates of atomic displacements in two-dimensional (2D) materials under electron beam irradiation. However, these models often drastically underestimate the displacement rates in 2D…

Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

We present a finite-element approach for computing the aggregate scattering matrix of a network of linear coherent scatterers. These might be optical scatterers or more general scattering coins studied in quantum walk theory. While…

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…