相关论文: Non-isotropic cusp conditions and regularity of th…
We compute the ab-initio electron density beyond the strict Born-Oppenheimer approximation in crystalline LiH and LiD with density functional methods. By taking into account the quantum mechanical nature of the nuclei, an aspect absent in…
In heavy atoms and molecules, on the distances $a \gg Z^{-1}$ from all of the nuclei (with a charge $Z_m$) we prove that $\rho_\Psi (x)$ is approximated in $L^p$-norm, by the Thomas-Fermi density.
It is known that the asymptotic decay of the electron density outside a molecule is informative about its first ionization potential. It has recently become clear that the special circumstance that the Kohn-Sham (KS) highest-occupied…
Large-angle elastic scattering of alpha-particle and strongly-bound light nuclei at a few tens MeV/nucleon has shown the pattern of rainbow scattering. This interesting process was shown to involve a significant overlap of the two colliding…
In heavy atoms and molecules, on the distances $a \ll Z^{-1/3}$ from one of the nuclei (with a charge $Z_m$) we prove that $\rho_\Psi (x)$ is approximated in $L^p$-norm, by the electronic density for a single atom in the model with no…
In the present paper, we study sharp C^{1;\alpha} regularity results with boundary Neumann condition for viscosity solutions for a class of degenerate fully non-linear elliptic equations with Neumann boundary conditions.
Many molecular "quantum" theories, like "quantum chemistry", conceal that they are actually quantum-classical approaches---they treat one set of molecular degrees of freedom classically while the remaining degrees of freedom follow the laws…
We consider non-autonomous wave equations \[ \left\{ \begin{aligned} \&\ddot u(t) + \B(t)\dot u(t) + \A(t)u(t) = f(t) \quad t\text{-a.e.}\\ \&u(0)=u_0,\, \dot u(0) = u_1. \end{aligned} \right. \] where the operators $\A(t)$ and $\B(t)$ are…
Inspired by the recent debate as to whether the proton drip-line nucleus 22Al demonstrates a halo structure in its ground state and in order to assess such a possibility, we have analyzed theoretical results obtained within the relativistic…
In the framework of a recently developed alpha-cluster model a nucleus is represented as a core (alpha-cluster liquid drop with dissolved excess neutron pairs in it) and a nuclear molecule on its surface. From analysis of experimental…
We study functions $f$ on $\mathbb Q$ which statisfy a ``quantum modularity'' relation of the shape $$ f(x+1)=f(x), \qquad f(x) - |x|^{-k} f(-1/x) = h(x) $$ where $h:\mathbb R_{\neq 0} \to \mathbb C$ is a function satisfying various…
The properties of nuclei embedded in an electron gas are studied within the relativistic mean-field approach. These studies are relevant for nuclear properties in astrophysical environments such as neutron-star crusts and supernova…
We explore the existence and behaviour of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with $n$ basis functions is rigorously identified as…
We prove sharp regularity estimates for viscosity solutions of fully nonlinear parabolic equations of the form \begin{equation}\label{Meq}\tag{Eq} u_t- F(D^2u, Du, X, t) = f(X,t) \quad \mbox{in} \quad Q_1, \end{equation} where $F$ is…
This work contributes in two areas, with sharp results, to the current investigation of regularity of solutions of heat equations (*) $Pu+\partial_tu=f$ on $\Omega\times I $, where $P$ is a nonlocal operator, and $\Omega \subset R^n$,…
Point-proton density distributions are deduced for 130 stable nuclei from $^{7}\mathrm{Li}$ to $^{232}\mathrm{Th}$ from nuclear charge densities determined in elastic electron scattering. There are 171 cases are presented in model-dependent…
We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS$_3$, and As$_2$S$_3$ monolayers as representative examples, we perform Kohn-Sham…
Interference terms between monopole and quadrupole Coulomb form factors that contribute to the cross-section of electron scattering from polarized nuclei are studied within the plane wave Born approximation. By experimentally exploring the…
Eight pairs of rare earth normally deformed nuclei around the isobaric nuclei with A = 164 and have identical values of F-spin have been studied. These pairs of identical bands cover 16 mass units and are classified. We suggested a…
We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…