Related papers: A Quantum Algorithm to Calculate Band Structure at…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
The quantum computing devices of today have tens to hundreds of qubits that are highly susceptible to noise due to unwanted interactions with their environment. The theory of quantum error correction provides a scheme by which the effects…
Current quantum computing devices have different strengths and weaknesses depending on their architectures. This means that flexible approaches to circuit design are necessary. We address this task by introducing a novel space-efficient…
Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum…
The quantum approximate optimisation algorithm was proposed as a heuristic method for solving combinatorial optimisation problems on near-term quantum computers and may be among the first algorithms to perform useful computations in the…
The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…
Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…
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…
The finite element method (FEM) is a cornerstone numerical technique for solving partial differential equations (PDEs). Here, we present $\textbf{Qu-FEM}$, a fault-tolerant era quantum algorithm for the finite element method. In contrast to…
In this paper we study Spectral Decomposition Theorem [1] and translate it to quantum language by means of the Wigner transform. We obtain a quantum version of Spectral Decomposition Theorem (QSDT) which enables us to achieve three distinct…
Preparing the ground state of a system is an important task in physics. We propose a quantum algorithm for preparing the ground state of a physical system that can be simulated on a quantum computer. The system is coupled to an ancillary…
Estimating the ground state energy of a multiparticle system with relative error $\e$ using deterministic classical algorithms has cost that grows exponentially with the number of particles. The problem depends on a number of state…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We propose a hybrid quantum-classical algorithm to compute approximate solutions of binary combinatorial problems. We employ a shallow-depth quantum circuit to implement a unitary and Hermitian operator that block-encodes the weighted…
Current approaches to fault-tolerant quantum computation will not enable useful quantum computation on near-term devices of 50 to 100 qubits. Leading proposals, such as the color code and surface code schemes, must devote a large fraction…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
Band bending is a central concept in solid-state physics that arises from local variations in charge distribution especially near semiconductor interfaces and surfaces. Its precision measurement is vital in a variety of contexts from the…
We introduce a variational quantum computing approach for quantum state reconstruction within a discretized logical framework, using experimental measurement data as input. By mapping the reconstruction cost function onto an Ising model,…