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We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in…
We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple…
We identify a \emph{universal functional form} that governs anticoncentration in random quantum circuits-one that holds across diverse circuit architectures and depths, and crucially remains valid even at finite system sizes and shallow…
We present a study of ground state energies and densities of quantum dots in a magnetic field, which takes into account correlation effects through the Current-density functional theory (CDFT). The method is first tested against exact…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
We study the phenomenon of quantum backflow in tight-binding systems with complex couplings, considering different boundary conditions and lattice sizes. Backflow is an intrinsically non-classical effect where the density flux associated…
We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…
We consider the problem of determining the spatial phase profile of a single-mode electromagnetic field. Our attention is on input states that are a statistical mixture of displaced and squeezed number states, a superset of Gaussian states.…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The pressure-energy equations of state in the nucleon are derived from the gravitational form factors, which parameterize matrix elements of the energy-momentum tensor (EMT), together with EMT conservation. There are two distinct components…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
A canonical quantization scheme for localized surface plasmons (LSPs) in a metal nanosphere is presented based on a microscopic model composed of electromagnetic fields, oscillators that describe plasmons, and a reservoir that describes…
In this paper the effective mass approximation and k.p multi-band models, describing quantum evolution of electrons in a crystal lattice, are discussed. Electrons are assumed to move in both a periodic potential and a macroscopic one. The…
Two-dimensional electron system on the liquid helium surface is one of the leading candidates for constructing large analog quantum computers (P.M. Platzman and M.I. Dykman, Science 284, 1967 (1999)). Similar electron systems on the…
We investigate entanglement properties at quantum phase transitions of an integrable extended Hubbard model in the momentum space representation. Two elementary subsystems are recognized: the single mode of an electron, and the pair of…