Related papers: Downfolding the Molecular Hamiltonian Matrix using…
Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…
It is believed that one of the first useful applications for a quantum computer will be the preparation of groundstates of molecular Hamiltonians. A crucial task involving state preparation and readout is obtaining physical observables of…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…
Discrete combinatorial optimization consists in finding the optimal configuration that minimizes a given discrete objective function. An interpretation of such a function as the energy of a classical system allows us to reduce the…
Quantum states of a few-particle system capacitively coupled to a metal gate can be discriminated by measuring the quantum capacitance, which can be identified with the second derivative of the system energy with respect to the gate…
Standard variational methods tend to obtain upper bounds on the ground state energy of quantum many-body systems. Here we study a complementary method that determines lower bounds on the ground state energy in a systematic fashion, scales…
Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…
The goal of this work is to define a notion of a quantum neural network to classify data, which exploits the low energy spectrum of a local Hamiltonian. As a concrete application, we build a binary classifier, train it on some actual data…
Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce…
Quantum computing holds promise for revolutionizing computational chemistry simulations, particularly in drug discovery. However, current quantum hardware is limited by noise and scale, necessitating bridging technologies. This study…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
In this work, we combine the recently developed double unitary coupled cluster (DUCC) theory with the adaptive, problem-tailored variational quantum eigensolver (ADAPT-VQE) to explore accuracy of unitary downfolded Hamiltonians for quantum…
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is…
Based on the minimal length concept, inspired by Heisenberg algebra, a closed analytical formula is derived for the energy spectrum of the prolate {\gamma}-rigid Bohr-Mottelson Hamiltonian of nuclei, within a quantum perturbation method…
Solving for the lowest energy eigenstate of the many-body Schrodinger equation is a cornerstone problem that hinders understanding of a variety of quantum phenomena. The difficulty arises from the exponential nature of the Hilbert space…
Fermionic ansatz state preparation is a critical subroutine in many quantum algorithms such as Variational Quantum Eigensolver for quantum chemistry and condensed matter applications. The shallowest circuit depth needed to prepare Slater…
Efficient quantum circuit optimization schemes are central to quantum simulation of strongly interacting quantum many body systems. Here, we present an optimization algorithm which combines machine learning techniques and tensor network…