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We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
We propose an exactly solvable model for the two state curve crossing problems. Our model assumes the coupling to be a delta function. It is used to calculate the effect of curve crossing on electronic absorption spectrum and resonance…
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…
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the ground state and the core-ionised states are…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…
Simplified model for current-voltage characteristics of weak links is suggested. It is based on approach which considers Andreev reflections as responsible for the dissipative current through the metallic Josephson junction. The model…
A model is presented that is applicable to a wide range of peak-shaped voltammetric signals. It may be used, via curve-fitting, to resolve severely overlapped peaks, irrespective of the degree(s) of reversibility of the electrode processes.…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Molecular electronics is a rapidly developing field focused on using molecules as the structural basis for electronic components. It is common in such devices for the system of interest to couple simultaneously to multiple environments.…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
We study theoretically the electron transport in a 1D conductor adiabatically connected to a superconducting and normal metal leads. In the case of non-interacting we show that ac voltage applied along with dc voltage modifies I-V curve…
Monte-Carlo simulation calculation have been performed for 855 MeV electrons channeling in (110) planes of a diamond single crystal. The continuum potential picture has been utilized. Both, the transverse potential and the angular…
Analytic expressions for the $JV$-characteristics of three types of multi-junction configurations are derived. From these, expressions for the short circuit current, open circuit voltage and voltage at the maximum power point are found for…
We study theoretically a junction consisting of a normal metal, PT-symmetric non-Hermitian superconductor, and an insulating thin layer between them (N-I-PTS junction). We calculate current-voltage characteristics for this junction using…
Total cross sections for electron capture are calculated for collisions of fast protons and alpha-particles with atomic hydrogen. The distorted- wave impulse approximation is applied over the energy range 10-1500 keV/u. State-selective…
We present a practical workflow to compute the potential energy curve of the hydrogen molecule on near intermediate-scale quantum (NISQ) devices. The proposed approach uses an extrapolation scheme to deliver, with only few qubits, full…