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Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Following Ref. [Oriols X 2007 Phys. Rev. Lett., 98 066803], an algorithm to deal with the exchange interaction in non-separable quantum systems is presented. The algorithm can be applied to fermions or bosons and, by construction, it…
A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the…
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for…
From ultracold atoms to quantum chromodynamics, reliable ab initio studies of strongly interacting fermions require numerical methods, typically in some form of quantum Monte Carlo calculation. Unfortunately, (non)relativistic systems at…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
Without access to the full quantum state, modeling dissipation in an open system requires approximations. The physical soundness of such approximations relies on using realistic microscopic models of dissipation that satisfy completely…
We analyze electronic excitations (excitations generated by adding or removing one electron) in the bulk of fractional quantum Hall states in Jain sequence states, using composite fermion Chern-Simons field theory. Starting from meanfield…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventional encoding and ansatses of variational quantum…
The low energy physics of the fractional Hall liquid is described in terms quasiparticles that are qualitatively distinct from electrons. We show, however, that a long-lived electron-like quasiparticle also exists in the excitation…
The ab initio thermodynamic simulation of correlated Fermi systems is of central importance for many applications, such as warm dense matter, electrons in quantum dots, and ultracold atoms. Unfortunately, path integral Monte Carlo (PIMC)…
We introduce a new method for representing the low energy subspace of a bosonic field theory on the qubit space of digital quantum computers. This discretization leads to an exponentially precise description of the subspace of the…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
This paper reviews progress on the Fractional Quantum Hall Effect (FQHE) based on what we term hamiltonian theories, i.e., theories that proceed from the microscopic electronic hamiltonian to the final solution via a sequence of…
The interplay between topology and strong interactions gives rise to a variety of exotic quantum phases, including fractional quantum Hall (FQH) states and their lattice analogs - fractional Chern insulators (FCIs). Such topologically…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
We study the electronic structure of full-shell superconductor-semiconductor nanowires, which have recently been proposed for creating Majorana zero modes, using an eight-band $\vec{k} \cdot \vec{p}$ model within a fully self-consistent…
We theoretically propose a one-dimensional electronic nanodevice inspired in recently fabricated semiconductor-superconductor-ferromagnetic insulator (SE-SC-FMI) hybrid heterostructures, and investigate its zero-temperature transport…