Related papers: Hamiltonian transformation for accurate and effici…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
The discrete Hartley transform (DHT) is a useful tool for medical image coding. The three-dimensional DHT (3D DHT) can be employed to compress medical image data, such as magnetic resonance and X-ray angiography. However, the computation of…
We discuss in some details a novel algorithm for performing partial-sky spherical harmonic transforms (SHT), building on the Fourier-sphere method of Reinecke et al (2023) handling efficiently high numbers of arbitrary locations on the…
This work proposes a hyper-reduction method for nonlinear parametric dynamical systems characterized by gradient fields such as Hamiltonian systems and gradient flows. The gradient structure is associated with conservation of invariants or…
Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional…
Topological quantum many-body systems, such as Hall insulators, are characterized by a hidden order encoded in the entanglement between their constituents. Entanglement entropy, an experimentally accessible single number that globally…
A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the…
Modified group projector technique for induced representations is a powerful tool for calculation and symmetry quantum numbers assignation of a tight binding Hamiltonian energy bands of crystals. Namely, the induced type structure of such a…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
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…
Reconstructing the Hamiltonian of a quantum system is an essential task for characterizing and certifying quantum processors and simulators. Existing techniques either rely on projective measurements of the system before and after coherent…
Efficient entanglement distillation is a central task in quantum information science and future quantum networks. At the core of distillation protocols are the quantum error correction and detection schemes which enhance the fidelity of…
We introduce a new variational method for the numerical homogenization of divergence form elliptic, parabolic and hyperbolic equations with arbitrary rough ($L^\infty$) coefficients. Our method does not rely on concepts of ergodicity or…
Approximate methods have been considered as a means to the evaluation of discrete transforms. In this work, we propose and analyze a class of integer transforms for the discrete Fourier, Hartley, and cosine transforms (DFT, DHT, and DCT),…
We consider tight-binding single particle lattice Hamiltonians which are invariant under an antiunitary antisymmetry: the anti-$\mathcal{PT}$ symmetry. The Hermitian Hamiltonians are defined on $d$-dimensional non-Bravais lattices. For an…
Computational cost of energy estimation for molecular electronic Hamiltonians via Quantum Phase Estimation (QPE) grows with the difference between the largest and smallest eigenvalues of the Hamiltonian. In this work we propose a…
Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…
In many mechanical, electrical, and general physical systems evolving over time or space, spectral analysis methods as Fast Fourier Transform (FFT), Short Term Fourier Transform (STFT), Power Spectrum Density (PSD) plays a very important…
A computationally inexpensive k.p-based interpolation scheme is developed that can extend the eigenvalues and momentum matrix elements of a sparsely sampled k-point grid into a densely sampled one. Dense sampling, often required to…
The exponential speedups promised by Hamiltonian simulation on a quantum computer depends crucially on structure in both the Hamiltonian $\hat{H}$, and the quantum circuit $\hat{U}$ that encodes its description. In the quest to better…