Related papers: The Hohenberg-Kohn Theorem for Schrodinger Semigro…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
Closed analytical formulas are derived for the differential and total cross sections of the non-relativistic photoelectric effect in the three main classes of few-electron atomic systems: (1) neutral atoms and positively charged atomic ions…
The explicit density (rho) dependence in the coupling coefficients of the non-relativistic nuclear energy-density functional (EDF) encodes effects of three-nucleon forces and dynamical correlations. The necessity for a coupling coefficient…
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…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Reliable predictions of nuclear properties are needed as much to answer fundamental science questions as in applications such as reactor physics or data evaluation. Nuclear density functional theory is currently the only microscopic, global…
The theoretical foundations of quantum mechanics and de Broglie--Bohm mechanics are analyzed and it is shown that both theories employ a formal approach to microphysics. By using a realistic approach it can be established that the internal…
The superconformal algebraic approach to hadronic physics is used to construct a semiclassical effective theory for nucleons which incorporates essential nonperturbative dynamical features, such as the emergence of a confining scale and the…
With $(X,\mathfrak{d},\mathfrak{m})$ an $\mathrm{RCD}^*(K,N)$ space for some $K\in\mathbf{R}$, $N\in [1,\infty)$, let $H$ be the self-adjoint Laplacian induced by the underlying Cheeger form. Given $\alpha\in [0,1]$ we introduce the…
The near nucleus behavior of the exchange-correlation potential $v_{xc}({\bf r})$ in Hohenberg-Kohn-Sham density functional theory is investigated. It is shown that near the nucleus the linear term of $O(r)$ of the spherically averaged…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
From non-linear theory of electromagnetism, suggested in (physics/9801031), follows that non-relativistic equation for scalar potential of electron in the field of nuclei is equivalent to respective Schr\"odinger equation. For mass and…
Frozen Density Embedding Theory (FDET) [Wesolowski {\it Phys. Rev. A} {\bf 77}, 012504 (2008)] provides the interpretation of the eigenvalue equations for an embedded $N'$-electron wavefunction, in which the embedding operator is…
The ability of the Gogny forces of the D1 family to describe the nucleon-nucleus scattering is studied. To this end, we use an optical model potential built up using a semi-microscopic nuclear matter approach. The real and imaginary parts…