相关论文: Accurate prediction of inverted singlet-triplet ex…

Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that…

Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to have an affordable method that can treat xCT states…

We present the application of the recently developed one-body M{\o}ller--Plesset perturbation theory (OBMP2) to the prediction of K-edge excited states. OBMP2 is a self-consistent perturbation theory in which a canonical transformation…

Electron density distribution plays an essential role in predicting molecular properties. It is also a simple observable from which machine-learning models for molecular electronic structure can be derived. In the present work, we present…

The new generation of proposed light-emitting molecules for OLEDs has raised a considerable research interest due to its exceptional feature-a negative singlet-triplet (ST) gap violating the Hund's multiplicity rule in the excited S1 and T1…

A novel, computationally designed, class of triangular-shape organic molecules with an inverted singlet-triplet (IST) energy gap is investigated with the aid of ab initio methods of electronic structure theory. The considered molecular…

Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…

We inspect the origin of the inverted singlet-triplet gap (INVEST) and slow change in the reverse intersystem crossing (rISC) rate with temperature, as recently observed. A Wigner phase space study reveals, that though INVEST is found at…

The efficiency of an organic light-emitting diode (OLED) is fundamentally governed by the spin of recombining electron-hole pairs (singlet and triplet excitons), since triplets cannot usually emit light. The singlet-triplet energy gap, a…

We present an extension of our one-body M{\o}ller-Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical transformation followed by the cumulant approximation to…

Asymmetrical horizontal interdot coupling was demonstrated to exist in a system of a single plane of self-assembled CdTe/ZnTe quantum dots. Photoluminescence excitation (PLE), second order photon correlation and optical orientation were…

The focus of this work is OS-CCSD-SPT(2), which is a second-order similarity transformed perturbation theory correction to opposite spin coupled cluster singles doubles, where in the latter the same-spin amplitudes are removed and the…

Spin defects in two-dimensional materials are a promising platform for quantum sensing. Simulating the defect's optical response and optically detected magnetic resonance (ODMR) contrast is key to identifying suitable candidates. However,…

The research article studies the unconventional photon blockade effect in a hybrid optomechanical system with an embedded spin-triplet state. The interaction between the optomechanical system and the spin state generates new transition…

We study the performance of spin-component-scaled second-order M{\o}ller-Plesset perturbation theory (SCS-MP2) for the prediction of the lattice constant, bulk modulus, and cohesive energy of 12 simple, three-dimensional, covalent and ionic…

In Mott insulators with a half-filled $t_{2g}$ shell the Hund's rule coupling induces a spin-3/2 orbital-singlet ground state. The spin-orbit interaction is not expected to qualitatively impact low-energy degrees of freedom in such systems.…

Despite its reasonable accuracy for ground-state properties of semiconductors and insulators, second-order Moller-Plesset perturbation theory (MP2) significantly underestimates band gaps. Here, we evaluate the band gap predictions of…

The influence of bulk inversion asymmetry in [001] and [013] grown HgTe quantum wells is investigated theoretically. The bulk inversion asymmetry leads to an anti-crossing gap between two zero-mode Landau levels in a HgTe topological…

The use of two low cost methods for the prediction of the inner-shells contribution to the correlation energy is analyzed. The Spin-Component-Scaled second order M{\o}ller-Plesset perturbation theory (SCS-MP2) was reparameterized for the…

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The…