Related papers: Theoretical molecular spectroscopy of actinide com…
We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we use the single-reference coupled cluster and the multi-reference Fock Space…
A method to simulate local properties and processes in crystals with impurities via constructing cluster models within the frame of the compound-tunable embedding potential (CTEP) and highly-accurate {\it ab initio} relativistic…
We present a new methodology to calculate the strong light-matter coupling between photonic modes in microcavities and large molecular aggregates that consist of hundreds of molecular fragments. To this end, we combine our fragment…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
A microscopic description of nuclei is important to understand the nuclear shell-model from fundamental principles. This is difficult to achieve for more than the lightest nuclei without an effective approximation scheme. The purpose of…
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
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 consider an exactly solvable model for topological phases in (3+1)d whose input data is a strict 2-group. This model, which has a higher gauge theory interpretation, provides a lattice Hamiltonian realisation of the Yetter homotopy…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species. We focus our…
We have studied the relaxation dynamics of optically excited electrons in molybdenum and rhodium by means of time resolved two-photon photoemission spectroscopy (TR-2PPE) and ab initio electron self-energy calculations performed within the…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
There is longstanding fundamental interest in 6-fold coordinated $d^6$ ($t_{2g}^6$) transition metal complexes such as [Ru(bpy)$_3$]$^{2+}$ and Ir(ppy)$_3$, particularly their phosphorescence. This interest has increased with the growing…
There is growing interest to investigate states of matter with topological order, which support excitations in the form of anyons, and which underly topological quantum computing. Examples of such systems include lattice spin models in two…
Collective quadrupole and octupole states are described in a series of Sm and Gd isotopes within the framework of the interacting boson model (IBM), whose Hamiltonian parameters are deduced from mean field calculations with the Gogny energy…
We develop a low energy effective field theory of a mixture of two species of pseudospin-1/2 atoms with interspecies spin-exchange, in addition to density-density interaction. This approach is beyond the single orbital-mode approximation.…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
The ground states and excited states of the Lipkin model hamiltonian are calculated using a new theoretical approach which has been derived from an extended time-dependent Hartree-Fock theory known as the time-dependent density-matrix…
Low-energy positive and negative parity collective states in the equilibrium minimum, and the dynamics of induced fission of actinide nuclei are investigated in a unified theoretical framework based on the generator coordinate method (GCM)…