Related papers: Quantum Unfolding: A program for unfolding electro…
Physical quantum systems are commonly composed of more than two levels and offer the capacity to encode information in higher-dimensional spaces beyond the qubit, starting with the three-level qutrit. Here, we encode neutral-atom qutrits in…
Partial differential equations (PDEs) are fundamental across numerous scientific fields. As these problems scale to high dimensions, classical numerical schemes introduce severe computational bottlenecks, known as the curse of…
Quantum geometry, describing the geometric properties of the Bloch wave function in momentum space, has recently been recognized as a fundamental concept in condensed matter physics. The flat-band system offers the paradigmatic platform…
We present a novel approach to the regression of quantum mechanical energies based on a scattering transform of an intermediate electron density representation. A scattering transform is a deep convolution network computed with a cascade of…
In this paper we review our current results concerning the computational power of quantum read-once branching programs. First of all, based on the circuit presentation of quantum branching programs and our variant of quantum fingerprinting…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
Supercells are often used in ab initio calculations to model compound alloys, surfaces and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates…
We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
For a quantum state, or classical harmonic normal mode, of a system of spatial periodicity "R", Bloch character is encoded in a wavevector "K". One can ask whether this state has partial Bloch character "k" corresponding to a finer scale of…
The pursuit of compact, programmable light sources with high coherence and spectral purity hinges on establishing a precise set of phase relationships in light-matter interactions. Here, we demonstrate that the quadratic dispersion of…
The unfolding program TRUEE is a software package for the numerical solution of inverse problems. The algorithm was first applied in the FORTRAN77 program RUN. RUN is an event-based unfolding algorithm which makes use of the Tikhonov…
High-energy physics is replete with hard computational problems and it is one of the areas where quantum computing could be used to speed up calculations. We present an implementation of likelihood-based regularized unfolding on a quantum…
We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…
A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…
We propose an implementation of the quantum fast Fourier transform algorithm in an entangled system of multilevel atoms. The Fourier transform occurs naturally in the unitary time evolution of energy eigenstates and is used to define an…
We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…
We propose a novel periodicity-free unfolding method of the electronic energy spectra. Our new method solves a serious problem that calculated electronic band structure strongly depends on the choice of the simulation cell, i.e.,…
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…
Quantum computing is rapidly emerging as a promising technology for solving complex optimization problems that arise in various engineering fields. Therefore, it holds significant promise to transform the computational foundations of power…