Related papers: $G^0W^0$ implementation based on the pseudopotenti…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
In a previous work we introduced, in the context of gravitational wave science, an initial study on an automated domain-decomposition approach for reduced basis through hp-greedy refinement. The approach constructs local reduced bases of…
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…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…
There is growing interest in solving computer vision problems such as mesh or point set alignment using Adiabatic Quantum Computing (AQC). Unfortunately, modern experimental AQC devices such as D-Wave only support Quadratic Unconstrained…
The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising approach for addressing combinatorial optimization problems on near-term quantum hardware. In this work, we conduct an empirical evaluation of QAOA on the…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
The Quantum Approximate Optimization Algorithm (QAOA) is a promising candidate algorithm for demonstrating quantum advantage in optimization using near-term quantum computers. However, QAOA has high requirements on gate fidelity due to the…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Structured variational quantum algorithms such as the Quantum Approximate Optimisation Algorithm (QAOA) have emerged as leading candidates for exploiting advantages of near-term quantum hardware. They interlace classical computation, in…
A recent metaheuristic algorithm, such as Whale Optimization Algorithm (WOA), was proposed. The idea of proposing this algorithm belongs to the hunting behavior of the humpback whale. However, WOA suffers from poor performance in the…
The quantum approximate optimization algorithm (QAOA) is a leading variational approach to combinatorial optimization, but its practical performance depends strongly on objective design, parameter search, and shot allocation. We present a…
This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic…
We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…
Hardware-Aware Neural Architecture Search (HW-NAS) is an efficient approach to automatically co-optimizing neural network performance and hardware energy efficiency, making it particularly useful for the development of Deep Neural Network…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
Photonic quantum computers, programmed within the framework of the measurement-based quantum computing (MBQC), currently concur with gate-based platforms in the race towards useful quantum advantage, and some algorithms emerged as main…
The Quantum Approximate Optimization Algorithm (QAOA) is a promising approach for programming a near-term gate-based hybrid quantum computer to find good approximate solutions of hard combinatorial problems. However, little is currently…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…