Related papers: Secondly quantized multi-configurational approach …
Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…
We present a quantum information-inspired framework for analyzing complex systems through multivariate time series. In this approach the system's state is encoded into a density matrix, providing a compact representation of higher-order…
Electronic structure calculations remain a major bottleneck in atomistic simulations and, not surprisingly, have attracted significant attention in machine learning (ML). Most existing approaches learn a direct map from molecular…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the…
We argue that it is possible in principle to reduce the uncertainty of an atomic magnetometer by double-passing a far-detuned laser field through the atomic sample as it undergoes Larmor precession. Numerical simulations of the quantum…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…
Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader data-driven atomistic modelling and the…
Recently developed quantum algorithms suggest that quantum computers can solve certain problems and perform certain tasks more efficiently than conventional computers. Among other reasons, this is due to the possibility of creating…
The eigenvectors of the particle number operator in second quantization are characterized by the block sparsity of their matrix product state representations. This is shown to generalize to other classes of operators. Imposing block…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…
A relativistic approach to describe nuclear and in general strongly interacting matter is introduced and discussed. Here, not only the nuclear forces but also the masses of the nucleons are generated through meson fields. Within this…
Quantum computing is among the most far-reaching technologies of the 21st century, tackling challenges at the cutting edge of physics. This new paradigm in computer science harnesses quantum entanglement, one striking non-intuitive feature…
A generalized vector particle theory with the use of an extended set of Lorentz group irredicible representations, including scalar, two 4-vectors, and antisymmetric 2-rang tensor, is investigated. Initial equations depend upon four complex…
The relational version of the modal interpretation offers both a consistent quantum ontology and solution for quantum paradoxes within the framework of nonrelativistic quantum mechanics. In the present paper this approach is generalized for…
Time evolution of quantum systems is of interest in physics, in chemistry, and, more recently, in computer science. Quantum computers are suggested as one route to propagating quantum systems far more efficiently than ordinary numerical…
An input-output model of a two-level quantum system in the Heisenberg picture is of bilinear form with constant system matrices, which allows the introduction of the concepts of controllability and observability in analogy with those of…
A novel algebra underlying integrable systems is shown to generate and unify a large class of quantum integrable models with given $R$-matrix, through reductions of an ancestor Lax operator and its different realizations. Along with known…