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Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
Using a single trial function we perform an accurate calculation of the ground state $1\sigma_g$ of the hydrogenic molecular ion $H^+_2$ in a constant uniform magnetic field ranging $0-10^{13}$ G. We show that this trial function also makes…
HfF$^+$ cation is a very promising system to search for the electron electric dipole moment (EDM), and corresponding experiment is carried out by E. Cornell group. Here we theoretically investigate the cation to search for another T,P-odd…
A theoretical study of the intense-field single ionization of molecular hydrogen or deuterium oriented either parallel or perpendicular to a linear polarized laser pulse (400 nm) is performed for different internuclear separations and pulse…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
The phase transition behavior and charge storage mechanism of Pr$_2$MgZrO$_6$ (PMM), an oxygen-intercalated pseudocapacitor, were investigated through crystal structure analysis, Raman spectroscopy, ac conductivity spectroscopy, X ray…
We discuss possible search for optical transitions in Sm13+ and Sm14+ using ab initio calculations of differential dynamic polarizability. We calculate dynamic polarizability for M1 transition between first and second excited states of…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
A numerically solvable two-dimensional (2D) model, employed by the authors to study the dissociative recombination of H$_2^+$ in the ungerade symmetry [Phys. Rev. A $\mathbf{98}$, 062706 (2018)], is extended to describe the collision…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
The atomic states of the W IX (W8+) tungsten ion lying below the W9+ ionisation threshold have been studied theoretically, employing the multiconfiguration Dirac-Hartree-Fock method with configuration interaction. The level electronic…
The cross section of dipole-magnetic photodisintegration of the negative hydrogen ion has been calculated within the framework of an effective-range theory. The dipole-magnetic cross section of photodetachment within the very narrow range…
We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial…
Heavy polar diatomic molecules are the primary tools for searching for the T-violating permanent electric dipole moment of the electron (eEDM). Valence electrons in some molecules experience extremely large effective electric fields due to…
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb)$^+$ molecular ion in the Born-Oppenheimer approximation. The long-range coefficients describing the electrostatic, induction,…