Related papers: Fully Self-Consistent Finite-Temperature $GW$ in G…

Self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner-Seitz radius $S_{WZ}$ and bulk modulus $B$) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically…

Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW^0-method for the dynamical self-energy is…

Using the simple (symmetric) Hubbard dimer, we analyze some important features of the $GW$ approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot $GW$ method and its…

We present a formulation of relativistic self-consistent $GW$ for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Coulomb interactions. Our theory allows us to study scalar…

We present an implementation of a fully self-consistent finite temperature second order Green's function perturbation theory (GF2) within the diagrammatic Monte Carlo framework. In contrast to the previous implementations of stochastic GF2…

We studied the diluted magnetic semiconductor by the self-consistent Green's function approach, which treats the spin-wave kinematics appropriately at finite temperatures. The critical temperature can be obtained by a simple formula in a…

We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…

Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and…

By a suitable transformation, we present the $(n+1)$-dimensional charged rotating solutions of Gauss-Bonnet gravity with a complete set of allowed rotation parameters which are real in the whole spacetime. We show that these charged…

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…

The Gaussian wavefunctional approach is developed in thermofield dynamics. We manufacture thermal vacuum wavefunctional, its creation as well as annihilation operators,and accordingly thermo-particle excited states. For a (D+1)-dimensional…

We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…

This paper introduces an auto-stabilized weak Galerkin (WG) finite element method with a built-in stabilizer for Poisson equations. By utilizing bubble functions as a key analytical tool, our method extends to both convex and non-convex…

In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…

The self-consistent Gaussian approximation (SCGA) for classical spin systems described by a completely anisotropic D-component vector model is proposed, which takes into account fluctuations of the molecular field and thus is a next step…

The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…

We introduce a novel method to bootstrap crossing equations in Conformal Field Theory and apply it to finite temperature theories on $S^1\times \mathbb{R}^{d-1}$. The proposed approach does not rely on positivity constraints and does not…

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…

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…

We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…