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Quantum learning encounters fundamental challenges when estimating non-linear properties, owing to the inherent linearity of quantum mechanics. Although recent advances in single-copy randomized measurement protocols have achieved optimal…
We present a variational quantum algorithm for structural mechanical problems, specifically addressing crack opening simulations that traditionally require extensive computational resources. Our approach provides an alternative solution for…
Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
This paper presents a quantum algorithm for solving the fractional Poisson equation \((-\Delta)^s u = f\) with \(s \in (0,1)\) on bounded domains. The proposed approach combines rational approximation techniques with quantum linear system…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
In a recent study (Ref. [1]), quantum annealing was reported to exhibit a scaling advantage for approximately solving Quadratic Unconstrained Binary Optimization (QUBO). However, this claim critically depends on the choice of classical…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
Existing block Kaczmarz methods face challenges in balancing computational efficiency and convergence for large sparse linear systems with scattered nonzero patterns, due to costly partitioning strategies and non-orthogonal projections. In…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We present a real-space spectral method for computing the orbital magnetization of crystals. Starting from the commutator form of the orbital magnetization operator, we formulate an energy-resolved spectral function that is amenable to…
We consider the dissipative spin-orbit problem in Celestial Mechanics, which describes the rotational motion of a triaxial satellite moving on a Keplerian orbit subject to tidal forcing and "drift". Our goal is to construct quasi-periodic…
Traditional solution approaches for problems in quantum mechanics scale as $\mathcal O(M^3)$, where $M$ is the number of electrons. Various methods have been proposed to address this issue and obtain linear scaling $\mathcal O(M)$. One…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
Orthogonal signal-division multiplexing (OSDM) is an attractive alternative to conventional orthogonal frequency-division multiplexing (OFDM) due to its enhanced ability in peak-to-average power ratio (PAPR) reduction. Combining OSDM with…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…