Related papers: WannSymm: A symmetry analysis code for Wannier orb…
Symmetry is a guiding principle in physics that allows to generalize conclusions between many physical systems. In the ongoing search for new topological phases of matter, symmetry plays a crucial role because it protects topological…
Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…
Factorization of quantum mechanical Hamiltonians has been a useful technique for some time. This procedure has been given an elegant description by supersymmetric quantum mechanics, and the subject has become well-developed. We demonstrate…
In light of recently proposed quantum algorithms that incorporate symmetries in the hope of quantum advantage, we show that with symmetries that are restrictive enough, classical algorithms can efficiently emulate their quantum counterparts…
We describe software for symbolic computations that we developed in order to find Hamiltonian operators for Witten--Dijkgraaf--Verlinde--Verlinde (WDVV) equations, and verify their compatibility. The computation involves nonlocal…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
The Variational Quantum Eigensolver approach to the electronic structure problem on a quantum computer involves measurement of the Hamiltonian expectation value. Formally, quantum mechanics allows one to measure all mutually commuting or…
Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively…
In quantum computing, knowing the symmetries a given system or state obeys or disobeys is often useful. For example, Hamiltonian symmetries may limit allowed state transitions or simplify learning parameters in machine learning…
While quantum devices rely on interactions between constituent subsystems and with their environment to operate, native interactions alone often fail to deliver targeted performance. Coherent pulsed control provides the ability to tailor…
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
In this paper we revisit the problem of finding hidden symmetries in quantum mechanical systems. Our interest in this problem was renewed by nontrivial degeneracies of a simple spin Hamiltonian used to model spin relaxation in alkali-metal…
The hidden symmetry of certain nano-magnets leads to many of the levels being doubly degenerate for periodic values of the Zeeman energy. Corresponding to such a symmetry is an operator, $K_{n}$, related to the time reversal operator, and…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…
In this work, we present a quantum algorithm for ground-state energy calculations of periodic solids on error-corrected quantum computers. The algorithm is based on the sparse qubitization approach in second quantization and developed for…
We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…