相关论文: The H$_2^+$ molecular ion: a solution

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…

The dissociation spectrum of the hydrogen molecular ion by short intense pulses of infrared light is calculated. The time-dependent Schr\"odinger equation is discretized and integrated in position and momentum space. For few-cycle pulses…

To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give results in agreement with some experimental data and then one…

We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…

We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…

A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…

A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…

The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…

Absolute cross sections for charge exchange, ionization, stripping and excitation in K^(+) - He collisions were measured in the ion energy range 0.7 - 10 keV. The experimental data and the schematic correlation diagrams are used to analyze…

The radiative transitions between the $4d^{10}5p^2(^3P_{0,1,2})nl$ and {$4d^{10}5s5p({}^3P_1^o)nl$ autoionizing} states of an indium atom that represent dielectronic satellites of the $4d^{10}5p^2 {}^3P_0 \to 4d^{10}5s5p {}^3P_1$ ($\lambda…

Background: The eikonal approximation is a high-energy reaction model which is very computationally efficient and provides a simple interpretation of the collision. Unfortunately, it is not valid at energies around 10 MeV/nucleon, the range…

Advanced techniques for manipulation of internal states, standard in atomic physics, are demonstrated for a charged molecular species for the first time. We address individual hyperfine states of ro-vibrational levels of a diatomic ion by…

Accurate calculations for the ground state of the molecular ions He$_2^{3+}$ and HeH$^{2+}$ placed in a strong magnetic field $B\gtrsim 10^{2}$ a.u. ($\approx 2.35 \times 10^{11}$G) using the Lagrange-mesh method are presented. The…

Using relativistic multiconfiguration Dirac-Hartree-Fock method, we calculate the hyperfine-structure properties of the $2s2p$ $^3\!P_{J}$ state in $^9$Be. The hyperfine-structure properties encompass first-order hyperfine-structure…

To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…

We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation…

The nonrelativistic energies of the homonuclear ion T$_2^+$ are calculated for the ground state using the Lagrange-mesh method as was done for the isotopomers H$_2^+$ and D$_2^+$ ({\it J. Phys. B: At. Mol. Opt. Phys.} {\bf 45} 065101 and…

Iridium ions near $4f$-$5s$ level crossings are the leading candidates for a new type of atomic clocks with a high projected accuracy and a very high sensitivity to the temporal variation of the fine structure constant $\alpha$. To identify…

All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…

We derive a posteriori error estimates for the hybridizable discontinuous Galerkin (HDG) methods, including both the primal and mixed formulations, for the approximation of a linear second-order elliptic problem on conforming simplicial…