Related papers: Downfolding the Molecular Hamiltonian Matrix using…
The quantum phase estimation algorithm stands as the primary method for determining the ground state energy of a molecular electronic Hamiltonian on a quantum computer. In this context, the ability to initialize a classically tractable…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational…
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…
We propose a general-purpose quantum algorithm for preparing ground states of quantum Hamiltonians from a given trial state. The algorithm is based on techniques recently developed in the context of solving the quantum linear systems…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
We propose a new quantum computational way of obtaining a ground-state energy and expectation values of observables of interacting Hamiltonians. It is based on the combination of the adiabatic quantum evolution to project a ground state of…
Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite lifetime. Hybrid algorithms leveraging classical resources have demonstrated promising initial results…
Quantum-logic techniques used to manipulate quantum systems are now increasingly being applied to molecules. Previous experiments on single trapped diatomic species have enabled state detection with excellent fidelities and highly precise…
With the increase of intermittent renewable generation resources feeding into the electrical grid, Distribution System Operators (DSOs) must find ways to incorporate these new actors and adapt the grid to ensure stability and enable…
Quantum adiabatic optimization has long been expected to outperform classical methods in solving NP-type problems. While this has been proven in certain experiments, its main applications still reside in academic problems where the size of…
Estimating the ground-state energy of Hamiltonians is a fundamental task for which it is believed that quantum computers can be helpful. Several approaches have been proposed toward this goal, including algorithms based on quantum phase…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
We present two techniques that can greatly reduce the number of gates required to realize an energy measurement, with application to ground state preparation in quantum simulations. The first technique realizes that to prepare the ground…
In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…
Downfolding coupled cluster (CC) techniques have recently been introduced into quantum chemistry as a tool for the dimensionality reduction of the many-body quantum problem. As opposed to earlier formulations in physics and chemistry based…
We propose a new theoretical approach to ground and low-energy excited states of nuclei extending the nuclear mean-field theory. It consists of three steps: stochastic preparation of many Slater determinants, the parity and angular momentum…
Discovering the low-energy conformations of a molecule is of great interest to computational chemists, with applications in {\em in silico} materials design and drug discovery. In this paper, we propose a variable neighbourhood search…
A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…
An effective low-energy model describing magnetic properties of alkali-cluster-loaded sodalites is derived by {\em ab initio} downfolding. We start with constructing an extended Hubbard model for maximally localized Wannier functions. {\em…