Related papers: Periodic Plane-Wave Electronic Structure Calculati…
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accuracy. In electronic structure calculations on classical…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
By exploiting the invariance of the molecular Hamiltonian by a unitary transformation of the orbitals it is possible to significantly shorter the depth of the variational circuit in the Variational Quantum Eigensolver (VQE) algorithm by…
Hybrid classical-quantum algorithms aim at variationally solving optimisation problems, using a feedback loop between a classical computer and a quantum co-processor, while benefitting from quantum resources. Here we present experiments…
We propose and analyze an approach to realize quantum computation and simulation using fermionic particles under quantum gas microscopes. Our work is inspired by a recent experimental demonstration of large-scale quantum registers, where…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
Bosonic quantum devices, which utilize harmonic oscillator modes to encode information, are emerging as a promising alternative to conventional qubit-based quantum devices, especially for the simulation of vibrational dynamics and…
The scale and complexity of quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunction. B-splines, the computationally most efficient basis…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence of a physical system with more than ten qubits is a critical…
Quantum dynamics for arbitrary system are traditionally realized by time evolutions of wave functions in Hilbert space and/or density operators in Liouville space. However, the traditional simulations may occasionally turn out to be…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and Su et al. We describe the first quantum algorithm for first…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
Standard approaches to quantum computing require significant overhead to correct for errors. The hardware size for conventional quantum processors in solids often increases linearly with the number of physical qubits, such as for transmon…