Related papers: Accurate multireference study of Si3 electronic ma…
Based on a positive semidefinite operator technique, exact ground states are deduced for the non-integrable conducting polymers possessing pentagon type of unit cell. The study is done in the presence of many-body spin-orbit interaction…
We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
We investigate the trion binding energy in a three-dimensional semiconductor, with bare Coulomb interaction between charges, and effective mass approximation for the electron and hole dispersion relations. This is done by making use of a…
The collision dynamics of $^{17}O_2(^3\Sigma_g^-) +^{17}O_2(^3\Sigma_g^-)$ in the presence of a magnetic field is studied within the close-coupling formalism in the range between 10 nK and 50 mK. A recent global {\em ab initio} potential…
While spin-triplet pairing remains elusive in nature, there is a growing effort to realize proximity-induced equal-spin triplet superconductivity in junctions with magnetic regions or an applied magnetic field and common $s$-wave…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
Transition properties such as oscillator strengths, transition rates, branching ratios and lifetimes of many low-lying states in the doubly ionized scandium (Sc III) are reported. A relativistic method in the coupled-cluster framework has…
Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…
The spin-momentum locked nature of the robust surface states of three dimensional topological insulators (3D TI) make them promising candidates for spintronics applications. Surface potentials which respect time reversal symmetry can exist…
We consider multiphoton dynamics of a quantum system composed of a three-state atom (a qutrit) and a single-mode photonic field in the ultrastrong and deep strong coupling regimes, when the coupling strength is comparable to or larger than…
Aims. This work reports radiative transition rates and electron impact excitation collision strengths for levels of the 3s23p, 3s3p2, 3s24s, and 3s23d configurations of Siii. Methods. The radiative data were computed using the…
Exchange interactions in spin systems can give rise to quantum entanglement in the ground and thermal states of the systems. In this paper, we consider a spin tetramer, with spins of magnitude 1/2, in which the spins interact via…
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…
The energy levels of two interacting electrons in a 2D quantum dot confined by a finite Gaussian potential and subjected to a uniform magnetic field perpendicular to the plane of the dot are studied. Analytic results are obtained for the…
This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expansion in terms of monomer, dimer, and trimer terms. The…
We present measurements of bias triangles in several biasing configurations. Thorough analysis of the data allows us to present data from all four possible bias configurations on a single plot in chemical potential space. This presentation…
Silicon carbide (SiC) polymorphs are widely employed as nuclear materials, mechanical components, and wide-bandgap semiconductors. The rapid advancement of SiC-based applications has been complemented by computational modeling studies,…
In recent years, pi-conjugated polymers are attracting considerable interest in view of their light-dependent torsional reorganization around the pi-conjugated backbone, which determines peculiar light-emitting properties. Motivated by the…
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and…