Related papers: Scalar relativistic effects with Multiwavelets: Im…
Light scalar Dark Matter with scalar couplings to matter is expected within several scenarios to induce variations in the fundamental constants of nature. Such variations can be searched for, among other ways, via atomic spectroscopy.…
Relativistic quantum effects on physical observables of scalar charged particles are studied. Possible peculiarities of their behavior that can be verified in an experiment can confirm several fundamental conceptions of quantum mechanics.…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
We perform a theoretical study of vacuum polarization corrections to the hyperfine structure in many-electron atoms. Calculations are performed for systems of interest for precision atomic tests of fundamental physics belonging to the…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
Scalar relativistic corrections to atomization energies of 1st-and 2nd-row molecules can be rationalized in terms of a simple additive model, linear in changes in atomic s populations. In a sample of 200 first-and second-row molecules, such…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft…
Randomness is an indispensable resource in modern science and information technology. Fortunately, an experimentally simple procedure exists to generate randomness with well-characterized devices: measuring a quantum system in a basis…
The chemical short-range order (CSRO) in the crystalline materials influences the properties and its effect is particularly important in the context of the multicomponent materials. We propose a scheme for CSRO parameter or…
Many inverse problems in nuclear fusion and high-energy astrophysics research, such as the optimization of tokamak reactor geometries or the inference of black hole parameters from interferometric images, necessitate high-dimensional…
We provide an integration of the universal, perturbative explicitly correlated [2]$_\text{R12}$-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying…
Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the…
The electroweak response functions for inclusive electron scattering are calculated in the Relativistic Fermi Gas model, both in the quasi-elastic and in the $\Delta$ peak regions. The impact of relativistic kinematics at high momentum…
In this study, I compute the static dipole polarizability of main-group elements using the finite-field method combined with relativistic coupled-cluster and configuration interaction simulations. The computational results closely align…
Accurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way, calculation of relativistic and quantum…
An accurate description of the nuclear response functions for neutrino scattering in the Gev region is essential for the interpretation of present and future neutrino oscillation experiments. Due to the close similarity of electromagnetic…
The scaling of nuclear spin-dependent parity violating effects with increasing nuclear charge $Z$ is discussed in two series of isovalent open-shell diatomic molecules. The parameter $W_\mathrm{a}$ characterising the strength of parity…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
The vibrational averaging module of the Dalton Project was extended to work also with the Amsterdam Density Functional (ADF) program, making it possible to calculate vibrational corrections to properties and at the same time include a…