Related papers: Adaptively compressed polarizability operator for …
For many physical quantities, theory supplies weak- and strong-coupling expansions of the types $\sum a_n \alpha ^n$ and $ \alpha ^p\sum b_n (\alpha^{-2/q) ^n$, respectively. Either or both of these may have a zero radius of convergence. We…
We develop a numerical method for solving the acoustic wave equation in covariant form on staggered curvilinear grids in an energy conserving manner. The use of a covariant basis decomposition leads to a rotationally invariant scheme that…
With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with…
We consider adaptive approximations of the parameter-to-solution map for elliptic operator equations depending on a large or infinite number of parameters, comparing approximation strategies of different degrees of nonlinearity: sparse…
Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…
Molecular dynamics (MD) simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental data are often difficult, due to a lack of empirical interatomic potentials (EIPs) for different…
Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…
Non-Common Path Aberrations (NCPA) are one of the main limitations for extreme Adaptive Optics (AO) system. NCPA prevent extreme AO systems to achieve their ultimate performance. These static aberrations are unseen by the wave front sensor…
We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of…
Quantum amplitude estimation is a key sub-routine of a number of quantum algorithms with various applications. We propose an adaptive algorithm for interval estimation of amplitudes. The quantum part of the algorithm is based only on…
The kernel polynomial method (KPM) is a powerful numerical method for approximating spectral densities. Typical implementations of the KPM require an a prior estimate for an interval containing the support of the target spectral density,…
The deployment of artificial neural networks-based optical channel equalizers on edge-computing devices is critically important for the next generation of optical communication systems. However, this is still a highly challenging problem,…
We propose Additive Powers-of-Two~(APoT) quantization, an efficient non-uniform quantization scheme for the bell-shaped and long-tailed distribution of weights and activations in neural networks. By constraining all quantization levels as…
Alternating current optimal power flow (ACOPF) problems are nonconvex and nonlinear optimization problems. Utilities and independent service operators (ISO) require ACOPF to be solved in almost real time. Interior point methods (IPMs) are…
In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniques. We present here significant improvements over this…
A compression algorithm is introduced for multi-determinant wave functions which can greatly reduce the number of determinants that need to be evaluated in quantum Monte Carlo calculations. We have devised an algorithm with three levels of…
Channel pruning is formulated as a neural architecture search (NAS) problem recently. However, existing NAS-based methods are challenged by huge computational cost and inflexibility of applications. How to deal with multiple sparsity…
We introduce flexible high-fidelity passband (PB) composite pulse sequences constructed by concatenation of recently derived arbitrarily large and arbitrarily accurate broadband $\mathcal{B}$ and narrowband $\mathcal{N}$ composite…
Many atomic descriptors are currently limited by their unfavourable scaling with the number of chemical elements $S$ e.g. the length of body-ordered descriptors, such as the Smooth Overlap of Atomic Positions (SOAP) power spectrum (3-body)…