Related papers: The Electronic Structure of the Hydrogen Molecule:…
We compare several quantum phase estimation (QPE) protocols intended for early fault-tolerant quantum computers (EFTQCs) in the context of models of their implementations on a surface code architecture. We estimate the logical and physical…
In this research notebook in the four-part, quantum computation and applications, quantum computation and algorithms, quantum communication protocol, and universal quantum computation for quantum engineers, researchers, and scientists, we…
A new model of quantum mechanics, Classical Quantum Mechanics, is based on the (nearly heretical) postulate that electrons are physical objects that obey classical physical laws. Indeed, ionization energies, excitation energies etc. are…
Most continuous mathematical formulations arising in science and engineering can only be solved numerically and therefore approximately. We shall always assume that we're dealing with a numerical approximation to the solution. There are two…
We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
Many quantum algorithms make use of oracles which evaluate classical functions on a superposition of inputs. In order to facilitate implementation, testing, and resource estimation of such algorithms, we present quantum circuits for…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
This paper explores the use of quantum computing, specifically the use of HHL and VQLS algorithms, to solve optimal power flow problem in electrical grids. We investigate the effectiveness of these quantum algorithms in comparison to…
In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
The interpretation of measurements of high-energy particle collisions relies heavily on the performance of full event generators. By far the largest amount of time to predict the kinematics of multi-particle final states is dedicated to the…
As quantum computing approaches its first commercial implementations, quantum simulation emerges as a potentially ground-breaking technology for several domains, including Biology and Chemistry. However, taking advantage of quantum…
The paper deals with Hawking radiation from both a general static black hole and a nonstatic spherically symmetric black hole. In case of static black hole, tunnelling of nonzero mass particles is considered and due to complicated…