Related papers: Analytic gradients for spin multiplets in natural …
Using the gravitational potential and source multipole moments bilinear in the spins, first computed to next-to-leading order (NLO) in the post-Newtonian (PN) expansion within the effective field theory (EFT) framework, we complete here the…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary…
The energy spectrum of two short-range interacting particles in a harmonic potential trap has previously been related to free-space scattering phase shifts. But the existing formula for this purpose is exact only in the limit of an…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
We consider a sequence of matrices that are associated to Markov dynamical systems and use determinant-free linear algebra techniques (as well as some algebra and complex analysis) to rigorously estimate the eigenvalues of every matrix…
We present a method to compute high-order derivatives of the total energy which can be used in the framework of density functional theory. We provide a proof of the $2n+1$ theorem for a general class of energy functionals in which the…
New algebraic approach to analytical calculations of D-dimensional integrals for multi-loop Feynman diagrams is proposed. We show that the known analytical methods of evaluation of multi-loop Feynman integrals, such as integration by parts…
We discuss, simplify, and improve the spin-dependent correction of L.A. Constantin et al., Phys. Rev. B 84, 233103, for atomization energies, and develop a density parameter of the form $v\propto |\nabla n|/n^{10/9}$, found from the…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
This paper explores the existence of kinematical gauge transformations for Lorentz invariant equations which describe a multiplet of two spin $\frac{1}{2}$ particles. For this multiplet the additional gauge invariance can be in form of…
For the diffraction of an incident plane electromagnetic wave by a slotted metallic film, the previous analytical calculation for a single slot [Technical Phys. 50, 1076 (2005)] is generalized into a model for an arbitrary linear array of…
We introduce a general framework to construct multi-emission kernels for parton branching algorithms at the amplitude level and across different soft and collinear limits. We highlight the connection of kinematic parameterizations and…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…
Worldline approaches, when available, often simplify and make more efficient the calculation of various observables in quantum field theories. In this contribution we first review the calculation of the graviton self-energy due to a loop of…
The radial Schrodinger equation for a spherically symmetric potential can be regarded as a one dimensional classical harmonic oscillator with a time-dependent spring constant. For solving classical dynamics problems, symplectic integrators…
Multielectron semiconductor quantum dots (QDs) provide a novel platform to study the role of Coulomb correlations in finite quantum systems and their impact on many-body energy spectra. An example is the formation of interaction-driven,…
This study presents an evaluation of derivative-free optimization algorithms for the direct minimization of Hartree-Fock-Roothaan energy functionals involving nonlinear orbital parameters and quantum numbers with noninteger order. The…
The process of finding activated transitions in localized spin systems with continuous degrees of freedom is developed based on a magnetic variant of the Activation-Relaxation Technique (mART). In addition to the description of the method…