Related papers: Effective potentials for 6-coordinated Boron: stru…
We study the dynamical behavior of a pair of Dp-brane and anti Dp-brane ($0 \leq p \leq 6$) moving parallel to each other in the region where the brane and anti-brane annihilation will not occur and the low energy description is valid.…
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…
We establish upper and lower universal bounds for potentials of weighted designs on the sphere $\mathbb{S}^{n-1}$ that depend only on quadrature nodes and weights derived from the design structure. Our bounds hold for a large class of…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found…
Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we…
Radial, angular and total correlation energies are calculated for four two-electron systems with atomic numbers Z=0-3 confined within an impenetrable sphere of radius R. We report accurate results for the non-relativistic, restricted…
Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…
Modern effective-theory techniques are applied to the nuclear many-body problem. A novel approach is proposed for the renormalization of operators in a manner consistent with the construction of the effective potential. To test this…
We demonstrate that basis sets suitable for electronic structure calculations can be obtained from simple accuracy considerations for the hydrogenic one-electron ions $Y^{(Y-1)+}$ for $Y\in[1,Z]$, necessitating no self-consistent field…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
We study the effective potential for composite operators. Introducing a source coupled to the composite operator, we define the effective potential by a Legendre transformation. We find that in three or fewer dimensions, one can use the…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
We generalize effective energy variational techniques to study appropriately quantized solitonic field configurations. Our approach rests on collective quantization ideas and is specifically designed for the numerical evaluation of soliton…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
We present results of high-precision calculations for a boron atom's properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
We have constructed the leading order strangeness S=-1,-2 baryon-baryon potential in a chiral effective field theory approach. The chiral potential consists of one-pseudoscalar-meson exchanges and non-derivative four-baryon contact terms.…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modelling. Artificial neural network based approaches for generating potentials are promising; however neural…