Related papers: Exact factorization-based density functional theor…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
Within Current Density Functional Theory, we have studied a quantum dot made of 210 electrons confined in a disk geometry. The ground state of this large dot exhibits some features as a function of the magnetic field (B) that can be…
The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn-Sham equation of density-functional theory, excitation energies can…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
The theoretical and computational description of materials properties is a task of utmost scientific and technological importance. A first-principles description of electron-electron interactions poses an immense challenge that is usually…
Description of many-electron systems with a fractional electron number $N_\textrm{tot}$ and fractional spin $M_\textrm{tot}$ is of great importance in physical chemistry, solid state physics and materials science. In this Letter, we provide…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
In this paper, we present the rigorous expression of the ground state energy and study the phase transition of the three-dimensional homogeneous electron gas by the eigenfunctional theory. The ground state energy is decided completely by…
We consider a large atom with nuclear charge $Z$ described by non-relativistic quantum mechanics with classical or quantized electromagnetic field. We prove that the absolute ground state energy, allowing for minimizing over all possible…
We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…
We combine the recently developed many-body Green's function theory for electrons and nuclei with the exact factorization of the wave function. The existing Born-Oppenheimer Green's functions are shown to be special cases of our exact…
We compute the ground state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a non-relativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb…
The Schr\"odinger theory of electrons in an external electromagnetic field can be described from the perspective of the individual electron via the `Quantal Newtonian' laws (or differential virial theorems). These laws are in terms of…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
Based on the basic definition of Fermi energy of degenerate and relativistic electrons, we obtain a special solution to electron Fermi energy, $E_{\rm F}(e)$, and express $E_{\rm F}(e)$ as a function of electron fraction, $Y_{e}$, and…
Local(multiplicative) effective potential energy theories of electronic structure comprise the transformation of the Schr{\"o}dinger equation for interacting fermi systems to model noninteracting fermi or bose systems whereby the equivalent…
In this work we establish a density-functional reformulation of coupled matter-photon problems subject to general external electromagnetic fields and charge currents. We first show that for static minimally-coupled matter-photon systems an…
Density functional theory is discussed in the context of one-particle systems. We show that the ground state density $\rho_0(x)$ and energy $E_0$ are simply related to a family of external potential energy functions with ground state wave…
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)…