Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userA systematic variational approach to band theory in a quantum computer
121
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
Recent advances in qubit fidelity and hardware availability have driven efforts to simulate molecular systems of increasing complexity in a quantum computer and motivated us to to design quantum algorithms for solving the electronic structure of periodic crystalline solids. To this effect, we present a hybrid quantum-classical algorithm based on Variational Quantum Deflation [Higgott et al., Quantum, 2019, 3, 156] and Quantum Phase Estimation [Dobv{s}iv{c}ek et al., Phys. Rev. A, 2007, 76, 030306(R)] to solve the band structure of any periodic system described by an adequate tight-binding model. We showcase our algorithm by computing the band structure of a simple-cubic crystal with one $s$ and three $p$ orbitals per site (a simple model for Polonium) using simulators with increasingly realistic levels of noise and culminating with calculations on IBM quantum computers. Our results show that the algorithm is reliable in a low-noise device, functional with low precision on present-day noisy quantum computers, and displays a complexity that scales as $Omega(M^3)$ with the number $M$ of tight-binding orbitals per unit-cell, similarly to its classical counterparts. Our simulations offer a new insight into the quantum mindset applied to solid state systems and suggest avenues to explore the potential of quantum computing in materials science.
rate research
Read More
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such calculations with a quantum computer. In this study, we present a quantum algorithm for band structure calculation based on the equation-of-motion (EOM) theory. First, we introduce a new variational quantum eigensolver algorithm named ADAPT-C for ground-state quantum simulation of solids, where the wave function is built adaptively from a complete set of anti-Hermitian operators. Then, on top of the ADAPT-C ground state, quasiparticle energies and the band structure can be calculated using the EOM theory in a quantum-subspace-expansion (QSE) style, where the projected excitation operators guarantee that the killer condition is satisfied. As a proof of principle, such an EOM-ADAPT-C protocol is used to calculate the band structures of silicon and diamond using a quantum computer simulator.
By means of a variational approach we study the conditions under which a polyelectrolyte in a bad solvent will undergo a transition from a rod-like structure to a ``necklace structure in which the chain collapses into a series of globules joined by stretched chain segments.
The preparation of thermal equilibrium states is important for the simulation of condensed-matter and cosmology systems using a quantum computer. We present a method to prepare such mixed states with unitary operators, and demonstrate this technique experimentally using a gate-based quantum processor. Our method targets the generation of thermofield double states using a hybrid quantum-classical variational approach motivated by quantum-approximate optimization algorithms, without prior calculation of optimal variational parameters by numerical simulation. The fidelity of generated states to the thermal-equilibrium state smoothly varies from 99 to 75% between infinite and near-zero simulated temperature, in quantitative agreement with numerical simulations of the noisy quantum processor with error parameters drawn from experiment.
Since the very early days of quantum theory there have been numerous attempts to interpret quantum mechanics as a statistical theory. This is equivalent to describing quantum states and ensembles together with their dynamics entirely in terms of phase-space distributions. Finite dimensional systems have historically been an issue. In recent works [Phys. Rev. Lett. 117, 180401 and Phys. Rev. A 96, 022117] we presented a framework for representing any quantum state as a complete continuous Wigner function. Here we extend this work to its partner function -- the Weyl function. In doing so we complete the phase-space formulation of quantum mechanics -- extending work by Wigner, Weyl, Moyal, and others to any quantum system. This work is structured in three parts. Firstly we provide a brief modernized discussion of the general framework of phase-space quantum mechanics. We extend previous work and show how this leads to a framework that can describe any system in phase space -- putting it for the first time on a truly equal footing to Schrodingers and Heisenbergs formulation of quantum mechanics. Importantly, we do this in a way that respects the unifying principles of parity and displacement in a natural broadening of previously developed phase space concepts and methods. Secondly we consider how this framework is realized for different quantum systems; in particular we consider the proper construction of Weyl functions for some example finite dimensional systems. Finally we relate the Wigner and Weyl distributions to statistical properties of any quantum system or set of systems.
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be compared to the conventional computational devices. This review comprehensively investigates the applications and overview of quantum computational chemistry, including a review of the Hartree-Fock method for quantum information scientists. Quantum algorithms, quantum phase estimation, and variational quantum eigensolver, have been applied to the post-Hartree-Fock method.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
