相关论文: Actinide chemistry using singlet-paired coupled cl…

The geometrical structure and photoexcitation properties of Zn27-nCdnO27C42 complexes are investigated by density functional theory (DFT) and time-dependent DFT calculations at the PBE0/6-31G*/SDD level of theory. The cohesive energy and…

We have investigated the efficacy of two recently proposed variations of the pair-natural-orbital approach to reducing the scaling of coupled cluster property calculations. In particular, we have extended our implementations of the PNO++…

By using the analytical coupled cluster method, the numerical exact diagonalization method, and the numerical density matrix renormalization group method, we investigated the properties of the one-dimensional sawtooth chain. The results of…

We report nonresonant inelastic x-ray scattering from the semi-core 5d levels of several actinide compounds. Dipole-forbidden, high-multipole features form a rich bound-state spectrum dependent on valence electron configuration and…

We study the Cu_{5}O_{4} cluster by exact diagonalization of a three-band Hubbard model and show that bound electron or hole pairs are obtained at appropriate fillings, and produce superconducting flux quantisation. The results extend…

Charge Coupled Devices (CCDs) have been successfully used in several high energy physics experiments over the past two decades. Their high spatial resolution and thin sensitive layers make them an excellent tool for studying short-lived…

An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…

Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…

We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and $k$-point symmetry. We discuss…

The coupled-mode theory is developed for description of the nonlinear wave dynamics in binary optical lattices. The obtained equations of motion accurately describe nonlinear wave dynamics close to the band edges and in the gap of the…

We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…

We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…

Quantum electrodynamics coupled-cluster (QED-CC) theory is used to model vacuum-field-induced changes to ground-state properties of a series of sodium halide compounds (NaX, X = F, Cl, Br, I) strongly coupled to an optical cavity.…

Actinides are of great interest in astrophysics and technology applications since they can fission. However, the microscopic calculation of their statistical properties in the presence of correlations poses a major theoretical challenge.…

We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and includes up to simultaneous…

An angular momentum dependence of the parity splitting in the alternating parity bands of nuclei with strong octupole correlations is considered basing on the model of the octupole motion in a one-dimensional potential well conserving axial…

The phase transition of the one-dimensional, diffusive pair contact process (PCPD) is investigated by N cluster mean-field approximations and high precision simulations. The N=3,4 cluster approximations exhibit smooth transition line to…

Electronic coupling and hence hybridization of atoms serve as the basis for the rich properties of the endless library of naturally occurring molecules. Colloidal quantum dots (CQDs) manifesting quantum strong confinement, possess atomic…

Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…

In this paper, we scrutinize the ability of seniority-zero wavefunction-based methods to model different types of non-covalent interactions, such as hydrogen bonds, dispersion, and mixed non-covalent interactions as well as prototypical…