Related papers: $G^0W^0$ implementation based on the pseudopotenti…

We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…

Employing the $G_0W_0$ approximation of Hedin's $GW$ approach one can obtain quasi-particle energies of extended systems and molecules with good accuracy. However, for many materials, semi-local exchange-correlation functionals are…

The recently proposed QAOA-GPT framework demonstrated that generative pre-trained transformers can learn mappings between problem graphs and optimized quantum circuits for the Quantum Approximate Optimization Algorithm (QAOA). In this work,…

The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…

Accurate and efficient predictions of the quasiparticle properties of complex materials remain a major challenge due to the convergence issue and the unfavorable scaling of the computational cost with respect to the system size.…

The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…

This work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this end, we introduce the Gaussian plane-wave neural operator…

Whale Optimization Algorithm (WOA) suffers from limited global search ability, slow convergence, and tendency to fall into local optima, restricting its effectiveness in hyperparameter optimization for machine learning models. To address…

This paper proposes a quantum approximate optimization algorithm (QAOA) method for wireless scheduling problems. The QAOA is one of the promising hybrid quantum-classical algorithms for many applications and it provides highly accurate…

We aim to develop novel reusable open source infrastructure [Lehtola, J. Chem. Phys. 159, 180901 (2023)] for numerical atomic orbitals (NAOs). Soft confinement potentials are typically used to force the NAO radial basis functions…

The standard noise model in gravitational wave (GW) data analysis assumes detector noise is stationary and Gaussian distributed, with a known power spectral density (PSD) that is usually estimated using clean off-source data. Real GW data…

The Quantum Alternating Operator Ansatz (QAOA) represents a branch of quantum algorithms for solving combinatorial optimization problems. A specific variant, the Grover-Mixer Quantum Alternating Operator Ansatz (GM-QAOA), ensures uniform…

Quantum Noise Characterization (QNC) is indispensable for benchmarking and mitigating errors in Noisy Intermediate-Scale Quantum (NISQ) devices. However, traditional Quantum Process Tomography (QPT) suffers from an exponential parameter…

Expressions for the gravitational wave (GW) energy flux and center-of-mass energy of a compact binary are integral building blocks of post-Newtonian (PN) waveforms. In this paper, we compute the GW energy flux and GW frequency derivative…

Peak-to-average power ratio (PAPR) remains a major limitation of multicarrier modulation schemes such as orthogonal frequency-division multiplexing (OFDM), reducing power amplifier efficiency and limiting practical transmit power. In this…

The Quantum Approximate Optimization Algorithm (QAOA) has enjoyed increasing attention in noisy intermediate-scale quantum computing due to its application to combinatorial optimization problems. Because combinatorial optimization problems…

It is necessary to employ quasi-particle calculations to correct band gap problems in LDA. As an expedient way for the reliable but massive GWA, Quasi-Particle-LDA (QPLDA) is proposed by several authors, where the total computational cost…

Present-day, noisy, small or intermediate-scale quantum processors---although far from fault-tolerant---support the execution of heuristic quantum algorithms, which might enable a quantum advantage, for example, when applied to…

In recent years, the $GW$ method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and numerically stable approach to compute 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…