Related papers: Gaussian-Based Quasiparticle Self-Consistent $GW$ …
Quasiperiodic systems are important space-filling ordered structures, without decay and translational invariance. How to solve quasiperiodic systems accurately and efficiently is of great challenge. A useful approach, the projection method…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…
The ab initio $GW$ method is considered as the most accurate approach for calculating the band gaps of semiconductors and insulators. Yet its application to transition metal oxides (TMOs) has been hindered by the failure of traditional…
We apply the quasi-particle self-consistent GW (QSGW) approximation to some of the iron pnictide and chalcogenide superconductors. We compute Fermi surfaces and density of states, and find excellent agreement with experiment, substantially…
Glycosylation is a critical quality attribute for monoclonal antibody (mAb) production, influenced by both process conditions and cellular mechanisms. Multiscale mechanistic models, spanning from the bioreactor to the Golgi apparatus, have…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
We present low-scaling algorithms for $GW$ and constrained random phase approximation based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that incorporates the space-group symmetries of crystalline systems.…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…
Here we present a self-consistent quasi-particle model for quark-gluon plasma and apply it to explain the non-ideal behaviour seen in lattice simulations. The basic idea, borrowed from electrodynamic plasma, is that the gluons acquire mass…
We present a comparative full-potential study of generalized Kohn-Sham schemes (gKS) with explicit focus on their suitability as starting point for the solution of the quasiparticle equation. We compare $G_0W_0$ quasiparticle band…
Accurate frequency estimation is critical for the control, monitoring and protection of electrical power systems, in particular, of systems with a high penetration of power electronics. This paper introduces the novel concept of Quasi…
This paper introduces a structural equation formulation that gives rise to a new family of quasi-periodic Gaussian processes, useful to process a broad class of natural and physiological signals. The proposed formulation simplifies…
The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…
Quasiperiodic systems show a universal gap structure due to quasiperiodicity which is analogous to gap openings at the Brillouin zone boundary in periodic systems. The integrated density of states (IDoS) below those energy gaps are…
Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-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…
Measurement incompatibility is a distinguishing property of quantum physics and an essential resource for many quantum information processing tasks. We introduce an approach to verify the joint measurability of measurements based on…