Related papers: Interpretation of multiple solutions in fully iter…
One-particle Green's function methods can model molecular and solid spectra at zero or non-zero temperatures. One-particle Green's functions directly provide electronic energies and one-particle properties, such as dipole moment. However,…
We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix…
Spin models like the Heisenberg Hamiltonian effectively describe the interactions of open-shell transition-metal ions on a lattice and can account for various properties of magnetic solids and molecules. Numerical methods are usually…
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and…
The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for…
We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using the density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get…
The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…
In this paper the exact solution and correlation functions for a double-chain Ising model with multi-spin interactions and symmetric Hamiltonian density are obtained. The study employs the transfer matrix method to derive fundamental…
The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…
By introducing multipe-site correlation functions, we propose a hierarchical Green function approach, and apply it to study the characteristic properties of a 2D square lattice Hubbard model by solving the equation of motions of a…
We examine fractional charge and spin errors in self-consistent Green's function theory within a second-order approximation (GF2). For GF2 it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
The internal energies, including transverse and longitudinal parts, of quantum Heisenberg systems for arbitrary spin S are investigated by the double-time Green's function method. The expressions for ferromagnetic (FM) and antiferromagnetic…
We demonstrate that the effective Hamiltonians obtained with the downfolding procedure based on double unitary coupled cluster (DUCC) ansatz can be used in the context of Greens function coupled cluster (GFCC) formalism to calculate…
Using generalizations of natural orbitals, spin-averaged natural orbitals, and two-particle charge correlators for solids, we investigate electronic structure of antiferromagnetic transition-metal oxides with a fully self-consistent,…
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…
Previous work in the literature has studied gravitational radiation in black-hole collisions at the speed of light. In particular, it had been proved that the perturbative field equations may all be reduced to equations in only two…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…
In this paper, we show how the two-particle Green function (2PGF) can be obtained within the framework of the Dual Fermion approach. This facilitates the calculation of the susceptibility in strongly correlated systems where long-ranged…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…