Related papers: Combining the Maximum Overlap Method with Multiwav…
Solubility and interfacial energy are two fundamental parameters underlying the competitive nucleation of polymorphs. However, solubility measurement of metastable phases comes with a risk of solventmediated transformations which can render…
We formulate a general hybrid quantum-classical technique to describe the interaction of diatomic molecules with XUV pulses. We demonstrate the accuracy of our model in the context of the interaction of the O$_2$ molecule with an XUV pulse…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
We discuss the design and optimisation of two types of junctions between surface-electrode radiofrequency ion-trap arrays that enable the integration of experiments with sympathetically cooled molecular ions on a monolithic chip device. A…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
Electron-electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron-electron problem is likely to unravel…
Hyperfine-structures of highly charged ions (HCIs) are favourable spectroscopic targets for exploring fundamental physics as well as nuclear properties. Recent proposals of HCI atomic clocks highlight their importance, especially for…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density functional theory (QEDFT). Our…
In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches…
Multiphoton ionization provides a clear window into the nature of electron correlations in the helium atom. In the present study, the final state energy range extends up to the region near the $N=2$ and $N=3$ ionization thresholds, where…
We propose a new multiscale method to calculate the amplitude of the gradient of the linear polarisation vector using a wavelet-based formalism. We demonstrate this method using a field of the Canadian Galactic Plane Survey (CGPS) and show…
A novel, computationally designed, class of triangular-shape organic molecules with an inverted singlet-triplet (IST) energy gap is investigated with the aid of ab initio methods of electronic structure theory. The considered molecular…
Correlation-function expressions are derived for the coherent nonlinear response of molecules to three resonant ultrafast pulses in the x-ray regime. The ability to create two-core-hole states with controlled attosecond timing in…
We present a novel ion trap fabrication method enabling the realization of multilayer ion traps scalable to an in principle arbitrary number of metal-dielectric levels. We benchmark our method by fabricating a multilayer ion trap with…