Related papers: Efficient $6j$ symbol evaluations for atomic calcu…
We consider evaluation of matrix elements with the coupled-cluster method. Such calculations formally involve infinite number of terms and we devise a method of partial summation (dressing) of the resulting series. Our formalism is built…
The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the…
As dynamic and control systems become more complex, relying purely on numerical computations for systems analysis and design might become extremely expensive or totally infeasible. Computer algebra can act as an enabler for analysis and…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
Modern advances in particle physics depend strongly on the usage of reliable computer programs. In this context two issues become important: The usage of powerful algorithms to handle the amount of evaluated data properly, and a software…
A modified version of the Multicluster Dynamic Model of nuclei is proposed to construct completely antisymmetrized wave functions of multicluster systems. An overlap kernel operator is introduced to renormalize the total wave function after…
We investigate roles of electron correlation effects in the determination of the $g_j$ factors of the $4s ~ ^2S_{1/2}$, $4p ~ ^2P_{1/2}$, $4p ~ ^2P_{3/2}$, $3d ~ ^2D_{3/2}$, and $3d ~ ^2D_{5/2}$ states, representing to different parities…
In a previous work we considered the number of pairs of particles with angular momentum J12 for systems with angular momentum zero.Here we extend the work to states of any total angular momentum.We find simplified relations satisfied for a…
In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster…
A unified vision of the symmetric coupling of angular momenta and of the quantum mechanical volume operator is illustrated. The focus is on the quantum mechanical angular momentum theory of Wigner's 6j symbols and on the volume operator of…
We present the details of the numerical realization of the recently advanced algorithm developed to identify the fragmentation in heavy ion reactions. This new algorithm is based on the Simulated Annealing method and is dubbed as Simulated…
We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb and long-range Ewald operators) are employed in quantum chemical calculations. We derive a…
We describe a practical procedure to calculate the Coulomb matrix elements of 2D spatially separated and confined charge carriers, which are needed for detailed theoretical descriptions of important condensed matter finite systems. We…
The problem of evaluating heat invariants can be computerized. Geometric symbol calculus of pseudodifferential operators is the main tool of such computerization.
A Maple code is presented for algebraic collective model (ACM) calculations. The ACM is an algebraic version of the Bohr model of the atomic nucleus, in which all required matrix elements are derived by exploiting the model's SU(1,1) x…
Perturbative calculations with unstable particles require the inclusion of their finite decay widths. A convenient, universal scheme for this purpose is the complex-mass scheme. It fully respects gauge-invariance, is straight-forward to…
We calculate properties of A=6 system using the accurate charge-dependent nucleon-nucleon (NN) potential at fourth order of chiral perturbation theory. By application of the ab initio no-core shell model (NCSM) and a variational calculation…
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo.…