相关论文: Actinide chemistry using singlet-paired coupled cl…
A reduced-complexity variant of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method is formulated in terms of state-averaged excited state pair natural orbitals (PNO) designed to describe manifolds of excited states.…
The thermochemistry of the carbon clusters C$_n$ (n=2--10) has been revisited by means of W4 theory and W3.2lite theory. Particularly the larger clusters exhibit very pronounced post-CCSD(T) correlation effects. Despite this, our best…
Coupling of atoms is the basis of chemistry, yielding the beauty and richness of molecules. We utilize semiconductor nanocrystals as artificial atoms to form nanocrystal molecules that are structurally and electronically coupled. CdSe/CdS…
Two-dimensional ionic liquids with single site anion and cation-neutral dimer are studied by computer simulations and integral equation techniques, with the aim of characterizing differences with single site anion-cation mixtures, and also…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
We report the detailed optical properties of Cd$_3$As$_2$ crystals in a wide parameter space: temperature, magnetic field, carrier concentration and crystal orientation. We investigate high-quality crystals synthesized by three different…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
The degrees of the localization and hybridization of the valence $f$ states/covalency of the chemical bonding in actinide and lanthanide dioxides were investigated using the atomic, crystal-field multiplet and Anderson impurity model (AIM)…
We report converged results for the ground and excited states and matter density of 16-O using realistic two-body nucleon-nucleon interactions and coupled-cluster methods and formalism developed in quantum chemistry. Most of the binding is…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
The SoLid experiment is a very-short-baseline experiment aimed at searching for nuclear reactor-produced active to sterile antineutrino oscillations. The detection principle is based on the pairing of two types of solid scintillators:…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
The compound-tunable embedding potential (CTEP) method is applied to study actinide substitutions in the niobate crystals YNbTiO$_6$ and CaNb$_2$O$_6$. Two one-center clusters centered on Ca and Y are built and 20 substitutions of Ca and Y…
We apply the coupled cluster method (CCM) to the Hamiltonian version of the latticised O(4) non-linear sigma model. The method, which was initially developed for the accurate description of quantum many-body systems, gives rise to two…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
The phase behavior of a single type of colloid C suspended in near-critical solvents is known to be very rich. Motivated in part by recent experiments we consider a mixture of two colloidal types C1 and C2 in a binary solvent close to its…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…
We generalize the coupled-cluster (CC) approach with singles, doubles, and the non-iterative treatment of triples termed $\Lambda$CCSD(T) to Hamiltonians containing three-body interactions. The resulting method and the underlying CC…
We apply Coupled Cluster Method to a strongly correlated lattice and develop the Spectral Coupled Cluster equations by finding an approximation to the resolvent operator, that gives the spectral response for an certain class of probe…