Related papers: Tensor hypercontraction for fully self-consistent …
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…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes ($t_{ijk}^{abc}$). Through our…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
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…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
Accurate and fast treatment of electron-electron interactions remains a central challenge in electronic structure theory because post-Hartree-Fock methods often suffered from the computational cost for 4-index electron repulsion integrals…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
A microscopic theory of the electronic spectrum and of superconductivity within the t-J model on the honeycomb lattice is developed. We derive the equations for the normal and anomalous Green functions in terms of the Hubbard operators by…
We present a comparative study of different modeling approaches to the electronic properties of the $\textrm{Hf}_{0.05}\textrm{Nb}_{0.05}\textrm{Ta}_{0.8}\textrm{Ti}_{0.05}\textrm{Zr}_{0.05}$ high entropy alloy. Common to our modeling is…
In this work, we introduce a new approach for constructing a renormalized and regularized Fock matrix for self-consistent field calculations. The scheme relies on second-order perturbation theory and is conceptually related to quasiparticle…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
Expansion many-body methods correspond to solving complex tensor networks. The (iterative) solving of the network and the (repeated) storage of the unknown tensors requires a computing power growing polynomially with the size of basis of…
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order…
We discuss the consequences of spin current conservation in systems with SU(2) spin symmetry that is spontaneously broken by partial magnetic order, using a momentum-space approach. The long-distance interaction is mediated by Goldstone…
Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature…
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…
We expand on a recently introduced alternate framework for $GW$ simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation of directly computed spectral moments of the GW…