Related papers: Muffin Tin Orbitals of Arbitrary Order
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
We generalize the relativistic flux tube model for arbitrary two- or three-body systems. The spin-independent and spin-dependent contributions of the flux tube to the total Hamiltonian are computed in perturbation. In particular, we show…
This paper shows that orbital equations generated by iteration of polynomial maps do not have necessarily a unique representation. Remarkably, they may be represented in an infinity of ways, all interconnected by certain nonlinear…
The variation of photonic orbital angular momentum at Compton scattering is characterized. We determine scattering matrix of a twisted light based on the fundamental conservation of orbital angular momenta. Numerical values for two…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
Explicit formulas for {\sl orbital carriers} of periods $4$, $5$, and $6$ are reported for discrete-time quadratic dynamics. A systematic investigation of {\sl orbital inheritance} for periods as high as $k\leq 12$ is also reported.…
The generalized parton distribution H and E of the 3He nucleus, which could be measured in hard exclusive processes, such as coherent deeply virtual Compton scattering, are thoroughly analyzed in impulse approximation, within the Av18…
We have developed a semi-analytical theory for low-altitude lunar orbits with the aim of verifying what the minimum order of the gravitational model to be considered should be in order to produce realistic results that can be applied to the…
Spin-charge-orbital ordered structures in doped layered manganites are investigated using an orbital-degenerate double-exchange model tightly coupled to Jahn-Teller distortions. In the ferromagnetic phase, unexpected diagonal stripes at…
The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can…
We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…
The leading order evolution of parton orbital angular momenta is treated in the probabilistic manner. As a result, the splitting probability matrix, while coinciding with the recent explicit calculations, is expressed in the terms of the…
The natural partial ordering of the orbit types of the action of the group of local gauge transformations on the space of connections in space-time dimension d<=4 is investigated. For that purpose, a description of orbit types in terms of…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…
In previous work, the necessary integrals arising from correlated wavefunctions were expressed in forms suitable for numerical integration. For the evaluation of $r_{12}$ and $1/r_{12}$ integrals an analytic formula is derived.…