相关论文: Accurate multireference study of Si3 electronic ma…
We consider a system of two purely capacitively-coupled singlet-triplet qubits, and numerically simulate the energy structure of four electrons in two double quantum dots with a large potential barrier between them. We calculate the…
An ideal one-dimensional electronic system is formed along atomic chains on Au-decorated vicinal silicon surfaces but the nature of its low temperature phases has been puzzled for last two decades. Here, we unambiguously identify the low…
Trapped ions excited to high-lying electronic states combine strongly coupled collective vibrational and electronic degrees of freedom with long-ranged interparticle interactions. These ingredients enable the quantum simulation of…
Recent low-temperature scanning tunneling experiments have challenged the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) surface. Together with the symmetric dimer model of the surface…
The energy spectrum of spin-orbit coupled states of individual sub-surface boron acceptor dopants in silicon have been investigated using scanning tunneling spectroscopy (STS) at cryogenic temperatures. The spatially resolved tunnel spectra…
On the basis of the perturbation expansion for electron gas energy in the third order to the electron-ion potential the pair and irreducible three-ion interaction potentials in metallic hydrogen are calculated. The irreducible potential of…
The insulating mixed-valent Ir$^{+3.66}$ compound Ba$_4$NbIr$_3$O$_{12}$ hosts two holes per Ir$_3$O$_{12}$ trimer unit. We address the electronic structure via resonant inelastic x-ray scattering (RIXS) at the Ir $L_3$ edge and exact…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
We consider a Bose-Hubbard trimer, i.e. an ultracold Bose gas populating three quantum states. The latter can be either different sites of a triple-well potential or three internal states of the atoms. The bosons can tunnel between…
Plasma-surface interactions during AlN thin film sputter deposition could be studied by means of reactive molecular dynamics (RMD) methods. This requires an interaction potential that describes all species as well as wall interactions…
Conventional phonon-electron interaction induces either triplet or one of two (degenerate) singlet pairing states in time reversal and inversion invariant 3D Dirac semi - metal. Investigation of the order parameters and energies of these…
A full strength Coulomb interaction between trapped electrons can be felt only in absence of a neutralizing background. In order to study quantum degenerate electrons without such a background, an external trap is needed to compensate for…
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We consider a quantum dot embedded in a three-dimensional nanowire with tunable aspect ratio a. A configuration interaction theory is developed to calculate the energy spectra of the finite 1D quantum dot systems charged with two electrons…
Engineering the position of the lowest triplet state (T1) relative to the first excited singlet state (S1) is of great importance in improving the efficiencies of organic light emitting diodes and organic photovoltaic cells. We have carried…
State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the electronic states in the A^1\Sigma_u^+, c^3\Pi_u, and a^3\Sigma_u^+ manifold of the strontium dimer, the spin-orbit and nonadiabatic…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
The electronic structure of the three-particle donor bound exciton (D$^0$X) in silicon is computed using a large-scale atomic orbital tight-binding method within the Hartree approximation. The calculations yield a transition energy close to…