相关论文: Secondly quantized multi-configurational approach …
The propagation of general electronic quantum states provides information of the interaction of molecular systems with external driving fields. These can also offer understandings regarding non-adiabatic quantum phenomena. Well established…
In this second paper in a series, we show that the the general statistical approach to nonrelativistic quantum mechanics developed in the first paper yields a representation of quantum spin and magnetic moments based on classical…
The non-relativistic version of the multi-temporal quantization scheme of relativistic particles in a family of non-inertial frames (see hep-th/0502194) is defined. At the classical level the description of a family of non-rigid…
We show that particle detectors, such as 2-level atoms, in non-inertial motion (or in gravitational fields) could be used to build quantum gates for the processing of quantum information. Concretely, we show that through suitably chosen…
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet constructing and implementing noncollinear functionals remains…
An alternative method to the density matrix formalism for the derivation of general expressions of the interaction of polarized atoms with polarized photons and electrons is presented. The expression for the cross-section describing the…
A new model method for describing of the electrostatic screening in two-component systems (electron-ion plasmas, dusty plasmas, electrolytes, etc) is developed. The method is applicable to the systems of higher non-ideality degree. The…
A nonrelativistic equation for the system of two interacting particles within the framework of a model with noncommuting operators of coordinates and momenta of different particles is proposed, and a self-consistent system of equations for…
We analyze some features of alternative Hermitian and quasi-Hermitian quantum descriptions of simple and bipartite compound systems. We show that alternative descriptions of two interacting subsystems are possible if and only if the metric…
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.…
The extension of ab initio quantum many-body theory to higher accuracy and larger systems is intrinsically limited by the handling of large data objects in form of wave-function expansions and/or many-body operators. In this work we present…
The construction of predictive models of atomic nuclei from first principles is a challenging (yet necessary) task towards the systematic generation of theoretical predictions (and associated uncertainties) to support nuclear data…
In this work, the calculation of a statistical measure of complexity and the Fisher-Shannon information is performed for all the atoms in the periodic table. Non-relativistic and relativistic cases are considered. We follow the method…
Structured optimization uses a prescribed set of atoms to assemble a solution that fits a model to data. Polarity, which extends the familiar notion of orthogonality from linear sets to general convex sets, plays a special role in a simple…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
Searching and sorting used as a subroutine in many important algorithms. Quantum algorithm can find a target item in a database faster than any classical algorithm. One can trade accuracy for speed and find a part of the database (a block)…
We present a simplified derivation of the relativistic three-particle quantization condition for identical, spinless particles described by a generic relativistic field theory satisfying a $\mathbb Z_2$ symmetry. The simplification is…
Can a large system be fully characterized using its subsystems via inductive reasoning? Is it possible to completely reduce the behavior of a complex system to the behavior of its simplest "atoms"? In the following paper we answer these…
Whether for fundamental studies or nuclear data evaluations, first-principle calculations of atomic nuclei constitute the path forward. Today, performing \textit{ab initio} calculations (a) of heavy nuclei, (b) of doubly open-shell nuclei…
Heisenberg's matrix formulation of quantum mechanics can be generalized to relativistic systems by evolving in light-front time tau = t+z/c. The spectrum and wavefunctions of bound states, such as hadrons in quantum chromodynamics, can be…