Related papers: Quasiparticle Self-Consistent GW Theory
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the microscopic dielectric function or the screened Coulomb…
We present improved band structure calculations of the Mg-IV-N$_2$ compounds in the quasiparticle self-consistent $GW$ approximation. Compared to previous calculations (Phys. Rev. B 94, 125201 (2016)) we here include the effects of the…
Obtaining a reduced description with particle and momentum flux densities outgoing from the microscopic equations of motion of the particles requires approximations. The usual method, we refer to as truncation method, is to zero Fourier…
We present a generalized quasi-particle theory for bosonic lattice systems, which naturally contains all relevant collective modes, including the Higgs amplitude in the strongly correlated superfluid. In contrast to Bogoliubov theory, this…
Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
Approximate symmetries abound in Nature. If these symmetries are also spontaneously broken, the would-be Goldstone modes acquire a small mass, or inverse correlation length, and are referred to as pseudo-Goldstones. At nonzero temperature,…
A quantum-field approach to studying the Bose systems at finite temperatures and in states with spontaneously broken symmetry, in particular in a superfluid state, is proposed. A generalized model of a self-consistent field (SCF) for…
We use a recently developed self-consistent $GW$ approximation to present systematic \emph{ab initio} calculations of the conduction band spin splitting in III-V and II-V zincblende semiconductors. The spin orbit interaction is taken into…
Modifications to the quasiparticle self-consistent GW (QSGW) method needed to correctly describe metal/vacuum interfaces and other systems having extended regions with small electron density are identified and implemented. The method's…
We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been…
The surprising recent discoveries of quasicrystals and their approximants in soft matter systems poses the intriguing possibility that these structures can be realized in a broad range of nano- and micro-scale assemblies. It has been…
The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory…
The $GW$ approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional $GW$ algorithms increases as $O(N^4)$ with the system size $N$, hindering…
A novel approach for GW-based calculations of quasiparticle properties for finite systems is presented, in which the screened interaction is obtained directly from a linear response calculation of the density-density correlation function.…
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…
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…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of experimental structure determination. Here we employ quantum-based total-energy calculations to predict the structure…