相关论文: Accurate multireference study of Si3 electronic ma…
We study the electronic resonant states of H3 with energies above the potential energy surface of the H3+ ground state. These resonant states are important for the dissociative recombination of H3+ at higher collision energies, and previous…
We analyze the low-energy spectrum of a two-electron double quantum dot under a potential bias in the presence of an external magnetic field. We focus on the regime of spin blockade, taking into account the spin orbit interaction and…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…
Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO$_2$ without the use of \textit{ab…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
It was shown recently that the discrete scaling symmetry, which underlies the Efimov effect in the three identical boson system with two-body short-range interactions, survives when single-particle 1D spin-orbit coupling terms are added to…
We apply an elementary measurement scheme to calculate the electronic triplet-singlet transition mediated by hyperfine interaction in a double quantum dot. We show how the local character of the hyperfine interaction and the nuclear…
We study three-electron energy spectra in Si/SiGe single and vertically coupled double quantum dots where all the relevant effects, such as, the Zeeman splitting, spin-orbit coupling, valley coupling and electron-electron Coulomb…
We report a successful measurement of the magnetic field-induced spin singlet-triplet transition in silicon-based coupled dot systems. Our specific experimental scheme incorporates a lateral gate-controlled Coulomb-blockaded structure in Si…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
Aluminum monofluoride (AlF) possesses highly favorable properties for laser cooling, both via the A$^1\Pi$ and a$^3\Pi$ states. Determining efficient pathways between the singlet and the triplet manifold of electronic states will be…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
{\it Ab initio} potential energy and dipole moment surfaces are computed for sulfur trioxide (SO$_3$) at the CCSD(T)-F12b level of theory and appropriate triple-zeta basis sets. These surfaces are fitted and used, with a slight correction…
Gravitational and electromagnetic interactions are Hamiltonian systems with forces between pairs of particles. We propose an alternative: Hamiltonian dynamics with triplet interactions between point particles. Our system has a potential…
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…
We present elastic and inelastic spin-changing cross sections for cold and ultracold NH($X\,^3\Sigma^-$) + NH($X\,^3\Sigma^-$) collisions, obtained from full quantum scattering calculations on an accurate \textit{ab initio} quintet…
The helium trimer is studied using two- and three-body soft-core potentials. Realistic helium-helium potentials present an extremely strong short-range repulsion and support a single, very shallow, bound state. The description of systems…
We present a theoretical investigation of cold reactive and non-reactive collisions of Li and Rb atoms with C$_{2}^{-}$. The potential energy surfaces for the singlet and triplet states of the Li--C$_{2}^{-}$ and Rb--C$_{2}^{-}$ systems…