相关论文: Accurate multireference study of Si3 electronic ma…
Two anomalously weak transitions within the $2 ^3{\rm S}_1~-~3 ^3{\rm P}_J$ manifolds in $^3$He have been identified. Their transition strengths are measured to be 1,000 times weaker than that of the strongest transition in the same group.…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
We calculate, via spin density functional theory (SDFT) and exact diagonalization, the eigenstates for electrons in a variety of external potentials, including double and triple dots. The SDFT calculations employ realistic wafer profiles…
A high-energy electron-positron collider has been widely recognized by the particle physics community to be the next crucial step for detailed studies of the Higgs boson and other fundamental particles and processes. Several proposals for…
The lowest doublet electronic state for the lithium trimer (2A') is calculated for use in three-body scattering calculations using the valence electron FCI method with atomic cores represented using an effective core potential. It is shown…
The successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetimes (e.g. triplets). The molecular structure elements that…
We propose a theory for the observed tricriticality in the orientational phase diagram of Si(113) misoriented towards [001]. The systems seems to be at or close to a very special point for long range interactions.
The orbital, spin and valley degrees of freedom in silicon quantum dots support many modes of spin qubit operation. However, it is generally challenging to obtain information about the energy level spectrum over large ranges of parameter…
We investigate the interaction between three rubidium atoms in highly excited ($58p$) Rydberg states lying along a common axis and calculate the potential energy surfaces (PES) between the three atoms. We find that three-body long-range…
An accurate determination of singlet-triplet gaps in biradicals, including cyclobutadiene in the automerization barrier region where one has to balance the substantial nondynamical many-electron correlation effects characterizing the…
The photo-driven process of singlet fission generates coupled triplet pairs (TT) with fundamentally intriguing and potentially useful properties. The quintet 5TT0 sublevel is particularly interesting for quantum information because it is…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
A theory that predicts a spin-triplet, even-parity superconducting ground state in two-dimensional electron systems is re-analyzed in the light of recent experiments showing a possible insulator-to-conductor transition in such systems. It…
We present a 3D isotropic ab initio three-body (para-H$_2$)$_3$ interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated coupled-cluster theory level, with single, double, and…
We have used the hyperspherical adiabatic representation to describe the system of three identical bosons in an spin stretched state interacting by an attractive 1/r potential. A proposal has been made how such a system might be realized…
While, the sulfur dioxide molecule has been extensively studied over the last decades, its photoexcitation dynamics is still unclear, due to its complexity, combining conical intersections and spin-orbit coupling between a manifold of…
A generalization of the Cooper pairing mechanism is proposed which allows for a triplet state of lower energy. This is achieved by incorporating spin into the canonical commutation relations and by modifying the $\delta$ potential contact…
The symmetry of the superconducting order parameter, or simply the ``gap'', provides certain constraints on the actual mechanism that gives rise to pairing and ultimately to superconductivity. In this work we show how superconducting phases…
The reported enhanced singlet-exciton yields in light-emitting polymers over the statistical limit of 25% has attracted wide experimental and theoretical attention. Most theoretical estimates of the singlet-exciton yield depend crucially on…
A six-dimensional potential energy surface is constructed for the spin-polarized triplet state of CaF-CaF by \textit{ab initio} calculations at the CCSD(T) level of theory, followed by Gaussian process interpolation. The potential is…