Related papers: Adaptively compressed polarizability operator for …
In this paper, we propose a practical adaptive coding modulation scheme to approach the capacity of free-space optical (FSO) channels with intensity modulation/direct detection based on probabilistic shaping. The encoder efficiently adapts…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…
We present a first-principles framework for the calculation of phonons in nanostructures with cyclic and/or helical symmetry. In particular, we derive a cyclic- and helical-symmetry-adapted representation of the dynamical matrix at…
Computing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to reduce cost is to employ an exact rewriting…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
In this paper, we propose a quantum amplitude estimation method that uses a modified Grover operator and quadratically improves the estimation accuracy in the ideal case, as in the conventional one using the standard Grover operator. Under…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
Digital quantum simulation of electron-phonon systems requires truncating infinite phonon levels into $N$ basis states and then encoding them with qubit computational basis. Unary encoding and the more compact binary/Gray encoding are the…
An adaptive algorithm for spectral proper orthogonal decomposition (SPOD) of mixed broadband-tonal turbulent flows is developed. Sharp peak resolution at tonal frequencies is achieved by locally minimizing the bias of the spectrum. Smooth…
Given its widespread application in machine learning and optimization, the Kronecker product emerges as a pivotal linear algebra operator. However, its computational demands render it an expensive operation, leading to heightened costs in…
Exactly computing the full output distribution of linear optical circuits remains a challenge, as existing methods are either time-efficient but memory-intensive or memory-efficient but slow. Moreover, any realistic simulation must account…
Post-training compression of Transformer models commonly relies on truncated singular value decomposition (SVD). However, enforcing a single shared subspace can degrade accuracy even at moderate compression. Sparse dictionary learning…
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial…
The computational cost of many signal processing and machine learning techniques is often dominated by the cost of applying certain linear operators to high-dimensional vectors. This paper introduces an algorithm aimed at reducing the…
We study theoretically phonon-assisted relaxation processes in a system consisting of one or two electrons confined in two vertically stacked self-assembled quantum dots. The calculation is based on a k.p approximation for single particle…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…
In this paper, a self-adaptive contractive (SAC) algorithm is proposed for enhanced dynamic phasor estimation in the diverse operating conditions of modern power systems. At a high-level, the method is composed of three stages: parameter…
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic…
Quantum linear system solvers typically realize the inverse map as a polynomial transformation of the spectrum, so their practical cost hinges on implementing this transformation at a low polynomial degree. We introduce constrained optimal…