Related papers: Full-Dimensional Schr\"odinger Wavefunction Calcul…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a…
In this work, we develop a highly efficient representation of functions and differential operators based on Fourier analysis. Using this representation, we create a variational hybrid quantum algorithm to solve static, Schr\"odinger-type,…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…
A quantum computer directly manipulates information stored in the state of quantum mechanical systems. The available operations have many attractive features but also underly severe restrictions, which complicate the design of quantum…
Quantum computers are known for their potential to achieve up-to-exponential speedup compared to classical computers for certain problems. To exploit the advantages of quantum computers, we propose quantum algorithms for linear stochastic…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schr\"odinger equation with the wavefunction formalism. It is yet limited to small…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger…
Quantum computers have the potential for an exponential speedup of classical molecular computations. However, existing algorithms have limitations; quantum phase estimation (QPE) algorithms are intractable on current hardware while…
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Last years witnessed a remarkable interest in application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, even first proof-of-principle experimental realizations…
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…
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…
Shor's factoring algorithm illustrates the potential power of quantum computation. Here we present and numerically investigate a proposal for a compiled version of such an algorithm based on a quantum-wire network exploiting the…