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Higher Green functions are real-valued functions of two variables on the upper half plane which are bi-invariant under the action of a congruence subgroup, have logarithmic singularity along the diagonal, but instead of the usual equation…
Thermoelectric properties of a two-level molecule attached to the metallic electrodes are analyzed using the equation of motion technique within the Green function formalism. Results show that the electrical conductance is strongly…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
We adapt the Schwinger-Keldysh formalism to study heavy-ion collisions in perturbative QCD. Employing the formalism, we calculate the two-point gluon correlation function $G_{22}^{a\mu,b\nu}$ due to the lowest-order classical gluon fields…
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,…
Numerous correlated electron systems exhibit a strongly scale-dependent behavior. Upon lowering the energy scale, collective phenomena, bound states, and new effective degrees of freedom emerge. Typical examples include (i) competing…
Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density functional theory can be obviated by the use of F12 explicit…
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…
In this article we provide a manifestly gauge-invariant approach to charged particles. It involves (1) Green functions of gauge-invariant operators and (2) Feynman rules which do not depend on any kind of gauge-fixing condition. First, we…
We develop an $e_g$ orbital, $t$-$J$-like model of a single charge doped into a two-dimensional plane with ferromagnetic spin order and alternating orbital order, and present its solution by Green's functions in the variational…
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…
The family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this,…
We present a new, highly efficient yet accurate approximation for the Green's functions of dressed particles, using the Holstein polaron as an example. Instead of summing a subclass of diagrams (e.g. the non-crossed ones, in the…
A simple model of noninteracting electrons with a separable one-body potential is used to discuss the possible pole structure of single particle Green's functions for fermions on unphysical sheets in the complex frequency plane as a…
We present the theory of an extremely correlated Fermi liquid (ECFL) with $U\to \infty$. This liquid has an underlying Fermi liquid (FL) Greens function that is further caparisoned. The theory leads to two parallel hierarchies of equations…
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
We present results from a new ab-initio method that uses the self-consistent Gorkov Green's function theory to address truly open-shell systems. The formalism has been recently worked out up to second order and is implemented here in nuclei…
The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the GW approximation. However, current implementations are incomplete since they ignore terms that lead to partial…
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…