Related papers: Quasi-classical alternatives in quantum chemistry
This letter investigates the applications and extensions of the resource theory of quantum superposition within the realm of quantum chemistry. Specifically, we explore aromaticity, a fundamental concept originally developed to elucidate…
Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers. Practical applications require development of quantum algorithms with reduced resource requirements.…
The application of quantum algorithms to classical problems is generally accompanied by significant bottlenecks when transferring data between quantum and classical states, often negating any intrinsic quantum advantage. Here we address…
In this article, we introduce an original hybrid quantum-classical algorithm based on a variational quantum algorithm for solving systems of differential equations. The algorithm relies on a spectral decomposition of the trial functions…
Collective center-of-mass variables are introduced in the Lagrangian formalism of the relativistic classical mechanics of directly interacting particles. It is shown that the transition to the Hamiltonian formalism leads to the…
By considering (non-relativistic) quantum mechanics as it is done in practice in particular in condensed-matter physics, it is argued that a deterministic, unitary time evolution within a chosen Hilbert space always has a limited scope,…
A quantum thermodynamic system is described by a Hamiltonian and a list of conserved, non-commuting charges, and a fundamental goal is to determine the minimum energy of the system subject to constraints on the charges. Recently, [Liu et…
We devise variants of classical nonconforming methods for symmetric elliptic problems. These variants differ from the original ones only by transforming discrete test functions into conforming functions before applying the load functional.…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
Quantum computing is increasingly offering concrete solutions toward the simulation of nuclear structure, with the potential to overcome the exponential scaling that limits classical diagonalization methods in large spaces. A particularly…
Given a quantum Hamiltonian, we explain how the dynamical properties of the underlying classical system affect the behaviour of quantum eigenstates in the semi-classical limit. We study this problem via the notion of semiclassical measures.…
Quantum Hamiltonian Computing is a recent approach that uses quantum systems, in particular a single molecule, to perform computational tasks. Within this approach, we present explicit methods to construct logic gates using two different…
We present a new approach for numerical solutions of ab initio quantum chemistry systems. The main idea of the approach, which we call canonical diagonalization, is to diagonalize directly the second quantized Hamiltonian by a sequence of…
The classical limit of quantum mechanics is discussed for closed quantum systems in terms of observational aspects. Initially, the failure of the limit h->0 is explicitly demonstrated in a model of two quantum mechanically interacting…
Many hybrid quantum-classical algorithms for the application of ground state energy estimation in quantum chemistry involve estimating the expectation value of a molecular Hamiltonian with respect to a quantum state through measurements on…
Hybrid quantum-classical algorithms such as the Quantum Approximate Optimization Algorithm (QAOA) are considered as one of the most encouraging approaches for taking advantage of near-term quantum computers in practical applications. Such…
Critical decision-making issues in science, engineering, and industry are based on combinatorial optimization; however, its application is inherently limited by the NP-hard nature of the problem. A specialized paradigm of analogue quantum…
Construction of explicit quantum circuits follows the notion of the "standard circuit model" introduced in the solid and profound analysis of elementary gates providing quantum computation. Nevertheless the model is not always optimal (e.g.…
In the framework of semiclassical theory the universal properties of quantum systems with classically chaotic dynamics can be accounted for through correlations between partner periodic orbits with small action differences. So far, however,…
Recent studies on quantum computing algorithms focus on excavating features of quantum computers which have potential for contributing to computational model enhancements. Among various approaches, quantum annealing methods effectively…