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We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
We consider the extensively studied problem of $\ell_2/\ell_2$ compressed sensing. The main contribution of our work is an improvement over [Gilbert, Li, Porat and Strauss, STOC 2010] with faster decoding time and significantly smaller…
In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…
Low-distortion embeddings are critical building blocks for developing random sampling and random projection algorithms for linear algebra problems. We show that, given a matrix $A \in \R^{n \times d}$ with $n \gg d$ and a $p \in [1, 2)$,…
The adoption of the Kolmogorov-Sinai (KS) entropy is becoming a popular research tool among physicists, especially when applied to a dynamical system fitting the conditions of validity of the Pesin theorem. The study of time series that are…
In post--layout circuit simulation, efficient model order reduction (MOR) for many--port resistor--capacitor (RC) circuits remains a crucial issue. The current mainstream MOR methods for such circuits include high--order moment matching…
This paper develops fast and efficient algorithms for computing Tucker decomposition with a given multilinear rank. By combining random projection and the power scheme, we propose two efficient randomized versions for the truncated…
Simulation of quantum systems is challenging due to the exponential size of the state space. Tensor networks provide a systematically improvable approximation for quantum states. 2D tensor networks such as Projected Entangled Pair States…
Magnetic resonance imaging (MRI) is known to be a slow imaging modality and undersampling in k-space has been used to increase the imaging speed. However, image reconstruction from undersampled k-space data is an ill-posed inverse problem.…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
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…
We present H-NESSi (The Hierarchical Non-Equilibrium Systems Simulation package), an open-source software package for solving the Kadanoff-Baym equations (KBE) of nonequilibrium Green's function (NEGF) theory using hierarchical low-rank…
There have been many matching pursuit algorithms (MPAs) which handle the sparse signal recovery problem a.k.a. compressed sensing (CS). In the MPAs, the correlation computation step has a dominant computational complexity. In this letter,…
Hierarchical matrices provide a powerful representation for significantly reducing the computational complexity associated with dense kernel matrices. For general kernel functions, interpolation-based methods are widely used for the…
Astrochemical simulations are a powerful tool for revealing chemical evolution in the interstellar medium. Astrochemical calculations require efficient processing of large matrices for the chemical networks. The large chemical reaction…
Hierarchical matrices are space and time efficient representations of dense matrices that exploit the low rank structure of matrix blocks at different levels of granularity. The hierarchically low rank block partitioning produces…
For noisy intermediate-scale quantum (NISQ) devices only a moderate number of qubits with a limited coherence is available thus enabling only shallow circuits and a few time evolution steps in the currently performed quantum computations.…
We present different methods to increase the performance of Hybrid Monte Carlo simulations of the Hubbard model in two-dimensions. Our simulations concentrate on a hexagonal lattice, though can be easily generalized to other lattices. It is…
The techniques of low-rank matrix recovery were adapted for Quantum State Tomography (QST) previously by D. Gross et al. [Phys. Rev. Lett. 105, 150401 (2010)], where they consider the tomography of $n$ spin-$1/2$ systems. For the density…
We describe an efficient algorithm for computing the matrix vector products that appear in the numerical resolution of boundary integral equations in 2 space dimension. This work is an extension of the so-called Sparse Cardinal Sine…