Related papers: Variational Quantum Simulation for Periodic Materi…
This work introduces and characterizes quantum sequential circuits (QSCs) as a hardware-oriented paradigm for quantum computing, built upon a novel foundational element termed the quantum transistor. Unlike conventional qubit-based…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
Digital circuits based on residue number systems have been considered to produce a pseudo-random behavior. The present work is an initial step towards the complete implementation of those systems for similar applications using quantum…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
We propose a relativistic unitary coupled cluster (UCC) expectation value approach for computing first-order properties of heavy-element systems. Both perturbative (UCC3) and non-perturbative (qUCC) commutator-based formulations are applied…
Many-body quantum systems are notoriously hard to study theoretically due to the exponential growth of their Hilbert space. It is also challenging to probe the quantum correlations in many-body states in experiments due to their sensitivity…
Quantum periodic cluster methods for strongly correlated electron systems are reformulated and developed. The reformulation and development are based on a canonical transformation which periodizes the fermions in the cluster space. The…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Advances in quantum simulator technology is increasingly required because research on quantum algorithms is becoming more sophisticated and complex. State vector simulation utilizes CPU and memory resources in computing nodes exponentially…
We introduce a construction to embed a quasiperiodic lattice of obstacles into a single unit cell of a higher-dimensional space, with periodic boundary conditions. This construction transparently shows the existence of channels in these…
Simulating large-scale coupled-oscillator systems presents substantial computational challenges for classical algorithms, particularly when pursuing first-principles analyses in the thermodynamic limit. Motivated by the quantum algorithm…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
We present a suite of "holographic" quantum algorithms for efficient ground-state preparation and dynamical evolution of correlated spin-systems, which require far-fewer qubits than the number of spins being simulated. The algorithms…
We introduce a variational hybrid classical-quantum algorithm to simulate the Lindblad master equation and its adjoint for time-evolving Markovian open quantum systems and quantum observables. Our method is based on a direct representation…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…