Related papers: Even more efficient quantum computations of chemis…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
We develop and analyze a fault-tolerant quantum algorithm for computing $n$-th order response properties necessary for analysis of non-linear spectroscopies of molecular and condensed phase systems. We use a semi-classical description in…
We present a novel, computationally efficient approach to accelerate quantum optimal control calculations of large multi-qubit systems used in a variety of quantum computing applications. By leveraging the intrinsic symmetry of finite…
Quantum approaches to combinatorial optimization problems (COPs) are often limited by the resource demands of Quadratic Unconstrained Binary Optimization (QUBO) encodings, which enlarge circuits through penalty terms and increase qubit and…
Quantum computing is being extensively used in quantum chemistry, especially in simulating simple molecules and evaluating properties like the ground state energy, dipole moment, etc. The transformation of a molecular Hamiltonian from the…
Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a…
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of Noisy-Intermediate Scale Quantum (NISQ) devices over their classical counterpart. Significant…
Quantum algorithms offer significant speed-ups over their classical counterparts in various applications. In this paper, we develop quantum algorithms for the Kalman filter widely used in classical control engineering using the block…
The physics of quantum mechanics is the inspiration for, and underlies, quantum computation. As such, one expects physical intuition to be highly influential in the understanding and design of many quantum algorithms, particularly…
We propose an efficient and almost optimal scheme for measuring molecular Hamiltonians in quantum chemistry on quantum computers, which requires $2N^2$ distinct measurements in the leading order with $N$ being the number of molecular…
Building on the established methods for superconducting circuit quantization, we present a new theoretical framework for approximate numerical simulation of Josephson quantum circuits. Simulations based on this framework provide access to a…
Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry calculations on quantum computers in the near-term. In this…
The purpose of this experiment was to use the known analytical techniques to study the creation, simulation, and measurements of molecular Hamiltonians. The techniques used consisted of the Linear Combination of Atomic Orbitals (LCAO), the…
We present a stochastic quantum computing algorithm that can prepare any eigenvector of a quantum Hamiltonian within a selected energy interval $[E-\epsilon, E+\epsilon]$. In order to reduce the spectral weight of all other eigenvectors by…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…
Simulation of materials is one of the most promising applications of quantum computers. On near-term hardware the crucial constraint on these simulations is circuit depth. Many quantum simulation algorithms rely on a layer of unitary…
We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, towards efficient quantum computing of molecular electronic structure calculations.…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…