Related papers: Cubic-scaling all-electron GW calculations with a …
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…
Time-slicing has emerged as a strategy for incorporating semiclassical propagation into real-time path integral formulation and recovering full quantum dynamics. A central step is the decomposition of a time-evolved wave function into a…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
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…
We propose a new method for implementing mutually unbiased generation and measurement of time-bin qudits using a cascade of electro-optic phase modulator -- coded fiber Bragg grating pairs. Our approach requires only a single spatial mode…
We develop an efficient approach to evaluate range-separated exact exchange for grid or plane-wave based representations within the Generalized Kohn-Sham DFT (GKS-DFT) framework. The Coulomb kernel is fragmented in reciprocal space, and we…
We present a theoretical approach to calculate the {\it local} absorption spectrum of excitons confined in a semiconductor nanostructure. Using the density-matrix formalism, we derive a microscopic expression for the non-local…
We describe the following new features which significantly enhance the power of the recently developed real-space imaginary-time GW scheme (Rieger et al., Comp. Phys. Commun. 117, 211 (1999)) for the calculation of self-energies and related…
We propose a simple design of a quantum electron microscope that ``queries'' a beam-sensitive phase object, such as a biological specimen, as part of quantum computation. Lower quantum query complexity, not the time complexity, of a quantum…
We investigate how to carry out universal quantum computation deterministically with free electrons in decoherence-free subspace by using polarizing beam splitters, charge detectors, and single-spin rotations. Quantum information in our…
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…
Confined geometries such as semiconductor quantum dots are promising candidates for fabricating quantum computing devices. When several quantum dots are in proximity, spatial correlation between electrons in the system becomes significant.…
In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…
We show that the recently-introduced formalism by Neuhauser et al. for the calculation of the quasi-particle energies of electronic systems within the framework of the GW approximation of the self-energy operator, named the `stochastic GW…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
Based on an exact functional form derived for the three-point vertex function $\Gamma$, we propose a self-consistent calculation scheme for the electron self-energy with $\Gamma$ always satisfying the Ward identity. This scheme is basically…
Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…