Related papers: Complex-Energy Second-Order Approximate Coupled-Cl…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
An implementation of the coupled-cluster single- and double excitations (CCSD) method on two-dimensional quantum dots is presented. Advantages and limitations are studied through comparison with other high accuracy approaches for two to…
Recent experiments on quantum behavior in microfabricated solid-state systems suggest tantalizing connections to quantum optics. Several of these experiments address the prototypical problem of cavity quantum electrodynamics: a two-level…
For the interpretation of spectra of magnetic stellar objects such as magnetic white dwarfs (WDs) highly accurate quantum chemical predictions for atoms and molecules in finite magnetic field are required. Especially the accurate…
In the present work we report an implementation of the rank-reduced equation-of-motion coupled cluster method with approximate triple excitations (RR-EOM-CC3). The proposed variant relies on tensor decomposition techniques in order to…
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 present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
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…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related…
We present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method based on state-specific frozen natural spinors (SS-FNS). In…
Non-Hermitian systems have recently shown new possibilities to manipulate wave scattering by exploiting loss, yet coherent perfect absorption at an exceptional point (CPA EP) remains elusive in acoustics. Here we demonstrate it based on a…
Understanding and quantifying entanglement entropy is crucial to characterize the quantum behaviors that drive phenomena in a variety of systems. Rare-earth spin complexes, with their unique magnetic properties, provide fertile ground for…
The O vacancy (Ov) formation energy, $E_\textrm{Ov}$, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density…
Higher-order exceptional points (EPs), resulting from non-Hermitian degeneracies, have shown greater advantages in sensitive enhancement than second-order EPs (EP2s). Therefore, seeking higher-order EPs in various quantum systems is…
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…
We present implementation of second- and third-order algebraic diagrammatic construction theory for efficient and accurate computations of molecular electron affinities (EA), ionization potentials (IP), and densities of states…