相关论文: Accurate multireference study of Si3 electronic ma…

A potential energy surface for the lowest quartet electronic state of lithium trimer is developed and used to study spin-polarized Li + Li_2 collisions at ultralow kinetic energies. The potential energy surface allows barrierless atom…

Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom…

We investigate the intermolecular interactions between laser-cooled CaF and Ca, in their ground and excited electronic states, aiming to understand atom-exchange reaction pathways. Using state-of-the-art \textit{ab initio} quantum chemistry…

The energy spectrum and wave functions of electrons in a single silicon quantum dot provide valuable insights into the capabilities and limitations of such a system in quantum information processing. Here we investigate the low-lying…

We find that energy surfaces of more than two atoms or molecules interacting via dipole-dipole po- tentials generically possess conical intersections (CIs). Typically only few atoms participate strongly in such an intersection. For the…

Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…

We present extensive multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction calculations including 106 states in doubly ionized silicon (Si III) and 45 states in triply ionized silicon (Si iv), which are important…

We report state-of-the-art ab initio calculations of the potential energy curve for the $a^3\Sigma_u^+$ state of the lithium dimer conducted to achieve spectroscopic accuracy ($<$1cm$^{-1}$) without any prior adjustment to fit the…

The superconducting Josephson junction has been demonstrated to be a strong candidate for building quantum bits or "qubits" which are the components of a future quantum computer. In recent years, considerable theoretical and experimental…

The kinetics and energetic relaxation associated with collisions between fast and thermal atoms are of fundamental interest for escape and therefore also for the evolution of the Mars atmosphere. The total and differential cross-sections of…

We investigate the energy spectra of three electrons in SiGe/Si/SiGe equilateral triangular and symmetric linear triple quantum dots in the presence of magnetic (in either Faraday or Voigt configuration) and electric fields with single…

An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state ${}^2A'$ lithium trimer in the frozen diatom approximation using all electron RCCSD(T). The {\em ab initio} energies are corrected for…

It is well known that the ambient environment can dramatically renormalize the quasiparticle gap and exciton binding energies in low-dimensional materials, but the effect of the environment on the energy splitting of the spin-singlet and…

We develop an Effective Field Theory (EFT) for a system with three distinguishable atomic species and present a variational calculation of the two and three-body binding energies in vacuum and in the presence of a single Fermi sea.…

An assessment is made of the dominant features contributing to the triton potential energy, with the objective of understanding qualitatively their origins and sensitivities. Relativistic effects, short-range repulsion, and OPEP dominance…

We engineer a system of two strongly confined quantum dots to gain reproducible electrostatic control of the spin at zero magnetic field. Coupling the dots in a tight ring-shaped potential with two tunnel barriers, we demonstrate that an…

The reduced dielectric screening in atomically thin semiconductors leads to remarkably strong electron interactions. As a result, bound electron-hole pairs (excitons) and charged excitons (trions), which have binding energies in the…

In one spatial dimension, quantum systems with an attractive three-body contact interaction exhibit a scale anomaly. In this work, we examine the few-body sector for up to six particles. We study those systems with a self-consistent,…

We present a theoretical study of a four-electron four-quantum-dot system based on molecular orbital methods, which hosts a pair of singlet-triplet spin qubits. We explicitly take into account of the admixture of electron wave functions in…

A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…