Related papers: Systematic Bayesian Optimization for Atomic Struct…
Quantum phase estimation (QPE) is a key quantum algorithm, which has been widely studied as a method to perform chemistry and solid-state calculations on future fault-tolerant quantum computers. Recently, several authors have proposed…
Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons is…
We describe a dynamic programming algorithm for predicting optimal RNA secondary structure, including pseudoknots. The algorithm has a worst case complexity of ${\cal O}(N^6)$ in time and ${\cal O}(N^4)$ in storage. The description of the…
Hyperfine intervals in light hydrogenic atoms and ions are among the most accurately measured quantities in physics. The theory of QED corrections has recently advanced to the point that uncalculated terms for hydrogenic atoms and ions are…
A detailed level collisional-radiative model of the E1 transition spectrum of Ca-like W$^{54+}$ ion has been constructed. All the necessary atomic data has been calculated by relativistic configuration interaction (RCI) method with the…
In this study a comprehensive calculations of energies, hyperfine structure constants, Land\'e g$_J$ factors and isotope shifts have been performed for the lowest 71 states of Na-like Ar$^{7+}$, Kr$^{25+}$ and Xe$^{43+}$ ions. Radiative…
In modern astronomy, the quantity of data collected has vastly exceeded the capacity for manual analysis, necessitating the use of advanced artificial intelligence (AI) techniques to assist scientists with the most labor-intensive tasks. AI…
The rigorous convergence analysis of adaptive finite element methods for regularized variational models of quasi-static brittle fracture in strain-limiting elastic solids is presented. This work introduces two novel adaptive mesh refinement…
A general computational scheme for the (non-relativistic) Bethe logarithm is developed opening the route to `routine' evaluation of the leading-order quantum electrodynamics correction (QED) relevant for spectroscopic applications for small…
We consider adaptive finite element methods for second-order elliptic PDEs, where the arising discrete systems are not solved exactly. For contractive iterative solvers, we formulate an adaptive algorithm which monitors and steers the…
We calculate the spectrum and allowed E1 transitions of the superheavy element Og (Z=118). A combination of configuration interaction (CI) and perturbation theory (PT) is used (Dzuba \textit{et at.} Phys. Rev. A, \textbf{95}, 012503…
Testing the spatial variation of fine-structure constant $\alpha$ indicated in [Webb et al., Phys. Rev. Lett. 107, 191101 (2011)] with terrestrial laboratory atomic measurements requires at least $\dot{\alpha}/\alpha \sim…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…
We show how nuclear effective field theory (EFT) and ab initio nuclear-structure methods can turn input from lattice quantum chromodynamics (LQCD) into predictions for the properties of nuclei. We argue that pionless EFT is the appropriate…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Performing experiments on small-scale quantum computers is certainly a challenging endeavor. Many parameters need to be optimized to achieve high-fidelity operations. This can be done efficiently for operations acting on single qubits as…
We identify gauge freedoms in quantum error correction (QEC) codes and introduce strategies for optimal control algorithms to find the gauges which allow the easiest experimental realization. Hereby, the optimal gauge depends on the…
Method of evaluating chemical shifts of X-ray emission lines for sufficiently heavy atoms (beginning from period 4 elements) in chemical compounds is developed. This method is based on the pseudopotential model and one-center restoration…