Related papers: Wavefunctions for large electronic systems
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
We have found a (dense) basis for the N-representable, two-electron densities, in which all N-representable two-electron densities can be expanded, using positive coefficients. The inverse problem of finding a representative wavefunction,…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
Eigenvalues and wave functions describing free electron gases in toroidal shells are determined using a basis set expansion natural to the system geometry. Couplings between azimuthal and poloidal modes are found to be appreciable at lower…
A new algorithm to calculate Coulomb wave functions with all of its arguments complex is proposed. For that purpose, standard methods such as continued fractions and power/asymptotic series are combined with direct integrations of the…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
We suggest an extension of the Hilbert Phase Space formalism, which appears to be naturally suited for application to the dissipative (open) quantum systems, such as those described by the non-stationary (time-dependent) Hamiltonians…
A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric double-well potential expected along the anisotropic direction…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Space-time multivectors in Clifford algebra (space-time algebra) and their application to nonlinear electrodynamics are considered. Functional product and infinitesimal operators for translation and rotation groups are introduced, where…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
Experts in quantum field theory (QFT) generally answer the question of the ``size of an electron'' with ``point-like''. On the other hand, QFT recognizes quantum effects, shielding by virtual particles, the so-called polarization cloud,…
Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…
Strong coupling of quantum emitters with confined electromagnetic modes of nanophotonic structures may be used to change optical, chemical and transport properties of materials, with significant theoretical effort invested towards a better…
The insulating state of matter is characterized by the excitation spectrum, but also by qualitative features of the electronic ground state. The insulating ground wavefunction in fact: (i) sustains macroscopic polarization, and (ii) is…
The configuration space, i.e. the Hilbert space, of compound quantum systems grows exponentially with the number of its subsystems: its dimensionality is given by the product of the dimensions of its constituents. Therefore a full quantum…