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We propose the first near-optimal quantum algorithm for estimating in Euclidean norm the mean of a vector-valued random variable with finite mean and covariance. Our result aims at extending the theory of multivariate sub-Gaussian…
The commercial interest in producing low-cost space missions by exploiting the superior propellant management of low-thrust propulsion technology has become increasingly popular. Typical to such missions is the design of transfer…
We investigate the feasibility of early fault-tolerant quantum algorithms focusing on ground-state energy estimation problems. In particular, we examine the computation of the cumulative distribution function (CDF) of the spectral measure…
We introduce a new Partition of Unity Method for the numerical homogenization of elliptic partial differential equations with arbitrarily rough coefficients. We do not restrict to a particular ansatz space or the existence of a finite…
Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
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…
We present an information-theoretic assessment of atomic and molecular densities in the ground state and under a range of physical scenarios--excitation, confinement, and ensemblization. Comparisons across densities obtained from…
Many methods have been proposed to quantify the predictive uncertainty associated with the outputs of deep neural networks. Among them, ensemble methods often lead to state-of-the-art results, though they require modifications to the…
Finding ground states and low-lying excitations of a given Hamiltonian is one of the most important problems in many fields of physics. As a novel approach, quantum computing on Noisy Intermediate-Scale Quantum (NISQ) devices offers the…
Many algorithms for finding reaction pathways require an initial estimate of the minimum energy path (MEP). Most estimation methods use a variational approach and thus must be seeded from an even simpler path, such as one generated by…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Accurate modeling of the initial density profile is essential for studying heavy-ion collisions (HICs) with a transport model. Within the framework of the quantum molecular dynamics (QMD)-type model, a novel method for generating nuclear…
Relativistic mean-field models (RMF) based on the exchange of $\sigma$, $\omega$, and $\rho$ mesons including non-linear nucleon-$\sigma$ couplings and density-dependent $\rho$ coupling, are considered. A large set of models is generated…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
Quantum phase estimation is one of the most powerful quantum primitives. This work proposes a new approach for the problem of multiple eigenvalue estimation: Quantum Multiple Eigenvalue Gaussian filtered Search (QMEGS). QMEGS leverages the…
The usual conjectures of quantum measurements approaches, inspired from the traditional interpretation of Heisenberg's ("uncertainty") relations, are proved as being incorrect. A group of reconsidered conjectures and a corresponding new…
Standard methods used for computing the dynamics of a quantum many-body system are the mean-field (MF) approximations such as the time-dependent Hartree-Fock (TDHF) approach. Even though MF approaches are quite successful, they suffer some…
The many approaches that have been pursued in seeking an understanding of nuclear rotational dynamics are reviewed and reassessed with a view to their development in the light of recent progress and the research tools that are now…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…