Related papers: Formulation and Implementation of Frequency-Depend…
In this study, we develop and implement a specialized coupled-cluster (CC) approach tailored for accurately describing atoms and molecules in strong magnetic fields. Using the open-source Ghent Quantum Chemistry Package (\texttt{GQCP}) in…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excitation calculations. The approach employs state-averaged…
We present a detailed derivation and discussion of cavity Born-Oppenheimer coupled cluster (CBO-CC) theory and address cavity-modified electron correlation in the vibrational strong coupling regime. Methodologically, we combine the recently…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
We present an efficient implementation of four-component linear response coupled cluster singles and doubles (4c-LRCCSD) theory that enables accurate and computationally efficient calculation of polarizabilities for systems containing heavy…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function methods is achieved here via programming…
We present a general approach within the relativistic coupled-cluster theory framework to calculate exactly the first order wave functions due to any rank perturbation operators. Using this method, we calculate the static dipole and…
The relativistic coupled-cluster single-double method is used to calculate the dependence of frequencies of strong $E1$-transitions in many monovalent atoms and ions on the fine-structure constant $\alpha$. These transitions are used in the…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
In heavy-ion collisions, low relative-velocity two-particle correlations have been a tool for assessing space-time characteristics of particle emission. Those characteristics may be cast in the form of a relative emission source related to…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
The dielectric behavior of a linear cluster of two or more living cells connected by tight junctions is analyzed using a spectral method. The polarizability of this system is obtained as an expansion over the eigenmodes of the linear…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
Basing on the picture of Frenkel excitons in molecular crystals described by the XY-model we consider the linear response of linear cyclic aggregates at finite temperature. The exact results for characteristics of the response are obtained.…
We present precise values of electric polarizabilities for the ground state of Zn due to second-order dipole and quadrupole interactions, and due to third-order dipole-quadrupole interactions. These quantities are evaluated in the linear…
A relativistic coupled-cluster (RCC) theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the $3s ~ ^2S_{1/2} - 3p ~ ^2P_{1/2;3/2}$ resonance transitions are…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
Calculating the frequency dependent dielectric function for strongly coupled plasmas, the relations within kinetic theory and linear response theory are derived and discussed in comparison. In this context, we proof the Kohler variational…