Related papers: Coupled cluster theory based on quantum electrodyn…
The effect of core excitation in the elastic scattering and breakup of a two-body halo nucleus on a stable target nucleus is studied. The structure of the weakly-bound projectile is described in the weak-coupling limit, assuming a…
We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show…
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…
In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
We propose to use wavefunction overlaps obtained from a quantum computer as inputs for the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to achieve balanced treatment of static and dynamic…
In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster…
With the aim of progressing toward a practical implementation of an effective quantum-electrodynamics (QED) theory of atoms and molecules, which includes the effects of vacuum polarization through the creation of virtual electron-positron…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…
By the analytical coupled cluster method (CCM), we study both the ground state and lowest-lying excited-state properties of the alternating bond diamond chain. The numerical exact diagonalization (ED) method is also applied to the chain to…
Colloidal Quantum Dots (CQDs), major building blocks in modern opto-electronic devices, have so far been synthesized with only one emission center where the exciton resides. Recent development of coupled Colloidal Quantum Dots Molecules…
Coupled cluster theory produced arguably the most widely used high-accuracy computational quantum chemistry methods. Despite the approach's overall great computational success, its mathematical understanding is so far limited to results…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
We use a recent approach [Phys. Rev. Letters, {\bf 84}, 959 (2000)] for including Coulomb interactions in quantum systems via a classical mapping of the pair-distribution functions (PDFs) for a study of the 2-D electron gas. As in the 3-D…
By using the coupled cluster method (CCM) and the numerical exact diagonalization (ED) method, we investigated the properties of the one quasi-one-dimensional coupled spin triangles. The results of ED disclose that the system is in the…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Hyperfine interaction of electron spins with nuclear spins, in coupled double quantum dots is studied. Results of successive electron spin measurements exhibit bunching due to correlations induced via the nuclear spins. Further nuclear…