Related papers: Multi-orbital two-particle self-consistent approac…
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is…
We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson…
A 2D square, two-bands, strongly correlated and non-integrable system is analysed exactly in the presence of many-body spin-orbit interactions via the method of Positive Semidefinite Operators. The deduced exact ground states in the high…
To describe the interactions in magnetically soft particle systems either numerical full-field methods or dipole models are used. Whereas the former are computationally challenging, simple dipole interactions are largely underestimating the…
We describe the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method for a system of interacting bosons. We provide the theory of the method and discuss its numerical implementation. The method provides a general…
In this work, we develop a new orbital optimization approach, perturbative Super-CI (Super-CIPT), for the two-component complete active space self-consistent field (2C-CASSCF) method. By variationally optimizing spinor orbitals and…
Accurately describing many-body effects in multi-orbital systems remains a major challenge in theoretical condensed matter physics. At present, there is a significant methodological gap between the numerical tools used in ab initio…
The multiconfiguration self-consistent field (MCSCF) method is revisited with a specific focus on two-electron systems for simplicity. The wave function is represented as a linear combination of Slater determinants. Both the orbitals and…
Calculations of the ground state of inhomogeneous many-electron systems involve a solving of the Poisson equation for Coulomb potential and the Schroedinger equation for single-particle orbitals. Due to nonlinearity and complexity this set…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
The degrees of freedom that confer to strongly correlated systems their many intriguing properties also render them fairly intractable through typical perturbative treatments. For this reason, the mechanisms responsible for these…
We are concerned with few-particle correlations in a fermionic system at finite temperature and density. Within the many-body Green functions formalism the description of correlations is provided by the Dyson equation approach that leads to…
In a multiband Hubbard model the self-consistency relations for the two-body bound-state bands are in the form of a nonlinear eigenvalue problem. Assuming that the resultant eigenvectors form an orthonormal set, e.g., in the strong-binding…
Five time-dependent orbital optimized coupled-cluster (TD-ooCC) methods, of which four can converge to the complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers.…
We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…
In a recent Letter [Dabelow and Reimann, Phys. Rev. Lett. 124, 120602 (2020)], a perturbative relaxation theory is applied to the Bose-Hubbard model and compared to data from a quantum simulator experiment [Trotzky et al. Nature Phys 8, 325…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
In this work we investigate the presence of defect structures in models described by two real scalar fields. The coupling between the two fields is inspired on the equations for a multimode laser, and the minimum energy trivial…
Recent developments of experimental techniques in the field of ultra-cold gases open a path to study the crossover from 'few' to 'many' on the quantum level. In this case, accurate description of inter-particle correlations is very…
Particle-laden turbulence involves complex interactions between the dispersed and continuous phases. Given that particles can exhibit a wide range of properties, such as varying density, size, and shape, their interplay with the flow can…