Related papers: Perturbational treatment of spin-orbit coupling fo…
Several realistic spin-orbital models for transition metal oxides go beyond the classical expectations and could be understood only by employing the quantum entanglement. Experiments on these materials confirm that spin-orbital entanglement…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-truncating nature of the Baker-Campbell-Hausdorff (BCH)…
We show that the spin-and-space unrestricted Hartree-Fock method, in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken), is able to describe the…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
We derive an effective ring model in momentum space for trapped bosons with synthetic spin-orbit coupling. This effective model is characterized by a peculiar form of the inter particle interactions, which is crucially modified by the…
We study quantum spin systems in the 1D, 2D square and 3D cubic lattices with nearest-neighbour XY exchange. We use the coupled-cluster method (CCM) to calculate the ground-state energy, the T=0 sublattice magnetisation and the excited…
We illustrate how the systematic inclusion of multi-spin correlations of the quantum spin-lattice systems can be efficiently implemented within the framework of the coupled-cluster method by examining the ground-state properties of both the…
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals…
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…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
We extend study of the Jaynes-Cummings model involving a pair of identical two-level atoms (or qubits) interacting with a single mode quantized field. We investigate the effects of replacing the radiation field mode with a composite spin,…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
Understanding how and to what magnitude solid-state qubits couple to metallic wires is crucial to the design of quantum systems such as quantum computers. Here, we investigate the coupling between a multi-level system, or qudit, and a…
Coupling a single spin to high-frequency mechanical motion is a fundamental bottleneck of applications such as quantum sensing, intermediate and long-distance spin-spin coupling, and classical and quantum information processing. Previous…
We present a microscopic theory of fluctuation-mediated pairing mechanism in organic superconductors ${(TMTSF)}_{2}X$, where the experimentally observed coexistence of $2k_{F}$ charge fluctuation and $2k_{F}$ spin fluctuation is naturally…
Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system, or has to artificially break certain…
Astrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular collisions. These rate coefficients can be…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…