相关论文: A new development status of single-center two-elec…
Multicentric integrals that involve a continuum state cannot be evaluated with the usual quantum chemistry tools and require a special treatment. We consider an initial molecular bound state described by multicenter spherical or cartesian…
Entanglement of isolated elementary particles other than photons has not yet been achieved. We show how building blocks demonstrated with one trapped electron might be used to make a model system and method for entangling two electrons.…
In this article, we propose a novel discretization method based on numerical integration for discretizing continuous systems, termed the $\alpha\beta$-approximation or Scalable Bilinear Transformation (SBT). In contrast to existing methods,…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
We show that both confined atoms and electron-atom scattering can be described by a unified basis set method. The central idea behind this method is to place the atom inside a hard potential sphere, enforced by a standard Slater type basis…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
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…
Single ion implantation using focused ion beam systems enables high spatial resolution and maskless doping for rapid and scalable engineering of materials for quantum technologies, particularly qubits and colour centres in solid-state…
The transition to electric transportation demands efficient and cost-effective powertrains. Optimizing energy use is crucial for extending range and reducing expenses. However, comparing inverter and motor efficiency based on inverter…
In this study, using the analytical and recurrence relations suggested by the authors in previous works, the new efficient and reliable program procedure for the overlap integrals over Slater type orbitals (STOs) is presented. The proposed…
New, approximate, two-electron wavefunctions are introduced for the two-electron atoms (cations), which account remarkably well for the ground-state energies and the lowest-excxited states (where available). A new scheme of electronic…
Single-photon cooling is a recently introduced method to cool atoms and molecules for which standard methods might not be applicable. We numerically examine this method in a two-dimensional wedge trap as well as in a two-dimensional…
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate…
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…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
In this paper we report on an algorithm for aligning multiple protein structures. The algorithm has been tested on a variety of inputs and it performs well in comparison to well-known algorithms for this problem.
A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance…
An error analysis of trigonometric integrators (or exponential integrators) applied to spatial semi-discretizations of semilinear wave equations with periodic boundary conditions in one space dimension is given. In particular, optimal…
The rigorous two-center approach based on the dual-kinetically balanced finite-basis-set expansion is applied to one-electron, heteronuclear diatomic Bi-Au, U-Pb, and Cf-U quasimolecules. The obtained $1\sigma$ ground-state energies are…
Instanton theory is an established method to calculate rate constants of chemical reactions including atom tunneling. Technical and methodological improvements increased its applicability. Still, a large number of energy and gradient…