Related papers: Periodic Plane-Wave Electronic Structure Calculati…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
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…
Light-matter coupled Hamiltonians are central to cavity materials engineering and polaritonic chemistry, but are challenging to simulate with classical hardware due to the scaling of the Hilbert space with the number of quantum photon modes…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
With the advent of near-term quantum computers, the simulation of properties of solids using quantum algorithms becomes possible. By an adequate description of the system's Hamiltonian, variational methods enable to fetch the band structure…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…
One of the most promising applications of noisy intermediate-scale quantum computers is the simulation of molecular Hamiltonians using the variational quantum eigensolver. We show that encoding symmetries of the simulated Hamiltonian in the…
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 simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
One limitation of the variational quantum eigensolver algorithm is the large number of measurement steps required to estimate different terms in the Hamiltonian of interest. Unitary partitioning reduces this overhead by transforming the…
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventional encoding and ansatses of variational quantum…
Quantum machine learning algorithms, the extensions of machine learning to quantum regimes, are believed to be more powerful as they leverage the power of quantum properties. Quantum machine learning methods have been employed to solve…
Quantum computers provide new avenues to access ground and excited state properties of systems otherwise difficult to simulate on classical hardware. New approaches using subspaces generated by real-time evolution have shown efficiency in…
Digital quantum simulators are among the most appealing applications of a quantum computer. Here we propose a universal, scalable, and integrated quantum computing platform based on tunable nonlinear electromechanical nano-oscillators. It…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…