相关论文: Atomic physics: computer calculations and theoreti…
For heavy atoms (large atomic number $Z$) described by no-pair operators in the Furry picture we find the ground state's leading energy correction. We compare the result with (semi-)empirical values and Schwinger's prediction showing more…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Fully relativistic approach to evaluate the correlation effects in highly charged ions is presented. The interelectronic-interaction contributions of first and second orders in $1/Z$ are treated rigorously within the framework of…
Without a formal derivation, we propose a formula for the total and single-differential cross in the problem of one-photon double ionization of an atom. The formula is benchmarked against accurate experimental data for the total cross…
Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…
The ground and some excited states of the Li atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35 10^8 T. With increasing field strength the…
We offer an insight into our mathematical endeavors, which aim to advance the foundational understanding of energy systems in a broad context, encompassing facets such as charge transport, energy storage, markets, and collective behavior.…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Modeling low energy eigenstates of fermionic systems can provide insight into chemical reactions and material properties and is one of the most anticipated applications of quantum computing. We present three techniques for reducing the cost…
We develop an approximate model for the process of direct (nonsequential) two-photon double ionization of atoms. Employing the model, we calculate (generalized) total cross sections as well as energy-resolved differential cross sections of…
Two models are presented for the description of the electron screening effects that appear in laboratory nuclear reactions at astrophysical energies. The two-electron screening energy of the first model agrees very well with the recent LUNA…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
We discuss a method of solving the time dependent Schrodinger equation for atoms with two active electrons in a strong laser field, which we used in a previous paper [A. Scrinzi and B. Piraux, Phys. Rev. A 56, R13 (1997)] to calculate…
By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary…
In this paper, the application of quantum simulations and quantum machine learning to solve low-energy nuclear physics problems is explored. The use of quantum computing to deal with nuclear physics problems is, in general, in its infancy…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
A milestone in the field of quantum computing will be solving problems in quantum chemistry and materials faster than state-of-the-art classical methods. The current understanding is that achieving quantum advantage in this area will…
Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which…
A predictive model for nanoparticle nucleation has not yet been successfully achieved. Classical nucleation theory fails because the atomistic nature of the seed has to be considered since geometrical structure as well as stoichiometry do…