相关论文: Capturing static and dynamic correlation with $\De…
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…
We study the dynamics of an inertial active Ornstein-Uhnlenbeck particle self-propelling in a confined harmonic well. The transport behaviour of the particle is investigated by analyzing the particle trajectories, steady state correlations,…
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are being published; yet tantalizing evidence…
Atomic nuclei can exhibit shape coexistence and multi-reference physics that enters in their ground states, and to accurately capture the ensuing correlations and entanglement is challenging. We address this problem by applying…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
We study the two-dimensional two-component Coulomb gas in the canonical ensemble and at inverse temperature $\beta>2$. In this regime, the partition function diverges and the interaction needs to be cut off at a length scale $\lambda\in…
A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are…
Physics of high-$T_c$ superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome the problem is to seek for an exact solution at least within the small cluster and expand it to the whole…
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the…
Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled- cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived…
Here we calculate the dynamic susceptibility and dynamic correlation function in spin ice using the model of emergent magnetic monopoles. Calculations are based on a method originally suggested for the description of dynamic processes in…
We derive and analyze the dynamic equations for polar liquid crystals in two spatial dimensions in the framework of classical dynamical density functional theory (DDFT). Translational density variations, polarization, and quadrupolar order…
Current auto- and cross-correlations are studied in a system of two capacitively coupled quantum dots. We are interested in a role of Coulomb interaction in dynamical correlations, which occur outside the Coulomb blockade region (for high…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
We apply the microscopic coupled-cluster method (CCM) to the spin-$1\over2$ $XXZ$ models on both the one-dimensional chain and the two-dimensional square lattice. Based on a systematic approximation scheme of the CCM developed by us…
In this paper we present an influence of discontinuous coupling on the dynamics of multistable systems. Our model consists of two periodically forced oscillators that can interact via soft impacts. The controlling parameters are the…
Two-time correlations are a crucial tool to probe the dynamics of many-body systems. We use these correlation functions to study the dynamics of dissipative quantum systems. Extending the adiabatic elimination method, we show that the…
The real-time dynamics of local occupation numbers in a Hubbard model on a 6x6 square lattice is studied by means of the non-equilibrium generalization of the cluster-perturbation theory. The cluster approach is adapted to studies of…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…