相关论文: Criticality of Electron-Nucleus Cusp Condition to …
In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
We study the {\it quasi-classical limit} of a quantum system composed of finitely many non-relativistic particles coupled to a quantized field in Nelson-type models. We prove that, as the field becomes classical and the corresponding…
A new approach to approximate the kinetic-energy-functional dependent component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in one-electron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in…
We study the out of equilibrium steady state properties of the Bose-Fermi-Kondo model, describing a local magnetic moment coupled to two ferromagnetic leads that support bosonic (magnons) and fermionic (Stoner continuum electrons) low…
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…
We try to improve the Thomas-Fermi model for the total energy and electron density of atoms and molecules by directly modifying the Euler equation for the electron density, which we argue is less affected by nonlocal corrections. Here we…
The Hohenberg-Kohn theorem, a cornerstone of electronic density functional theory, concerns uniqueness of external potentials yielding given ground densities of an ${\mathcal N}$-body system. The problem is rigorously explored in a universe…
Nucleon self-energies and interaction potentials in supernova (SN) matter, which are known to have an important effect on nucleosynthesis conditions in SN ejecta are investigated. Corresponding weak charged-current interaction rates with…
It is shown that, for isolated many-electron Coulomb systems with Coulombic external potentials, the usual reductio ad absurdum proof of the Hohenberg-Kohn theorem is unsatisfactory since the to-be-refuted assumption made about the…
The expression for the short-range effective interaction potential of "quasinulei"\, is derived based on the model of the "pure"\, Coulomb interaction. This model represents the equilibrium Coulomb system (CS) of interacting electrons and…
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,…
Entanglement may be considered a resource for quantum-information processing, as the origin of robust and universal equilibrium behaviour, but also as a limit to the validity of an effective potential approach, in which the influence of…
We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
New sets of functions with arbitrary large finite cardinality are constructed for two-electron atoms. Functions from these sets exactly satisfy the Kato's cusp conditions. The new functions are special linear combinations of Hylleraas-…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
The exactly solvable model of two indistinguishable quantum particles (bosons or fermions) confined in a one-dimensional harmonic trap and interacting via finite-range soft-core interaction is presented and many properties of the system are…