Related papers: Why is the ground state electron configuration for…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Attosecond pulses can ionize atoms in a coherent process. Since the emerging fragments are entangled, however, each preserves only a fraction of the initial coherence, thus limiting the chance of guiding the ion subsequent evolution. In…
The ground state of a two-dimensional electron gas at Landau level filling factors near $\nu =1$ is a Skyrme crystal with long range order in the positions and orientations of the topologically and electrically charged elementary…
The oxidation state of titanium in titanium dioxide is commonly assumed to be +4. This assumption is used ubiquitously to rationalize phenomena observed with TiO2. We present a comprehensive electronic structure investigation of Ti ions,…
All-solid-state batteries (ASSBs) offer a promising route to safer batteries with superior energy density compared to conventional Li-ion batteries (LIBs). However, the design of the composite cathode and optimization of the underlying…
We investigate the ground state properties of a two-dimensional electron gas in the lowest Landau level using the Density Matrix Renormalization Group. The electron gas is confined to a cylinder with a strong magnetic field perpendicular to…
Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom…
We report relativistic many-body calculations of the interelectronic-interaction correction to the Land\'{e} $g$-factor of the $2s_{1/2}$, $2p_{1/2}$, $2p_{3/2}$, and $3s_{1/2}$ states in lithium-like ions with nuclear charge $Z = 4-20$.…
As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential…
Electrons most often organize into Fermi-liquid states in which electron-electron interactions play an inessential role. A well known exception is the case of one-dimensional (1D) electron systems (1DES). In 1D the electron Fermi-surface…
We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for…
We consider an electron moving in a periodic potential and subject to an additional slowly varying external electrostatic potential, $\phi(\epsi x)$, and vector potential $A(\epsi x)$, with $x \in \R^d$ and $\epsi \ll 1$. We prove that…
The one-electron Li-containing Coulomb systems of atomic type $(li, e)$ and molecular type $(li, li, e)$, $(li, \alpha, e)$ and $(li, p, e)$ are studied in the presence of a strong magnetic field $B \leq 10^{7}$ a.u. in the non-relativistic…
We present a lattice QCD analysis of the $ \Delta $-baryon spectrum, with the goal of finding the position of the $ 2s $ radial excitation of the $ \Delta(1232) $ ground state. Using smeared three-quark operators in a correlation matrix…
We present an ab initio calculation of the screened self-energy correction for (1s)^2 2p3/2 and (1s)^2 2s states of Li-like ions with nuclear charge numbers in the range Z = 12-100. The evaluation is carried out to all orders in the…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
The unbound nucleus $^{12}$Li is evaluated by studying three-neutron one-proton excitations within the multistep shell model in the complex energy plane. It is found that the ground state of this system consists of an antibound $2^-$ state.…
The precise energy level alignment between a metal electrode and an organic semiconductor is required to reduce contact resistance and enhance the efficiency of organic-semiconductor-based devices. One of the ways is to include interlayers…
We consider the properties of the ground state of bottomium. The $\Upsilon$ mass is evaluated to two loops, and including leading higher order [$O(\alpha_s^5\log\alpha_s)$] and $m_c^2/m_b^2$ corrections. This allows us to present updated…
We have performed full configuration interaction computations of the ground states of the molecules Be, BeH_2, Li, LiH, B, and BH and verified that the core electrons constitute "separated electron pairs." These separated pairs of core…