Related papers: Strategies for quantum computing molecular energie…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for noisy intermediate-scale quantum (NISQ) computers. It is promising for quantum chemical calculations (QCC) because it can calculate the ground-state…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
Quantum chemistry and materials is one of the most promising applications of quantum computing. Yet much work is still to be done in matching industry-relevant problems in these areas with quantum algorithms that can solve them. Most…
We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…
The problem of finding the ground state energy of a Hamiltonian using a quantum computer is currently solved using either the quantum phase estimation (QPE) or variational quantum eigensolver (VQE) algorithms. For precision $\epsilon$, QPE…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
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…
Recent research has shown that wavefunction evolution in real- and imaginary-time can generate quantum subspaces with significant utility for obtaining accurate ground state energies. Inspired by these methods, we propose combining quantum…
The development of quantum algorithms and their application to quantum chemistry has introduced new opportunities for solving complex molecular problems that are computationally infeasible for classical methods. In quantum chemistry, the…
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on…
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…
The unitary coupled cluster (UCC) algorithm is one of the most promising implementations of the variational quantum eigensolver for quantum computers. However, for large systems, the number of UCC factors leads to deep quantum circuits,…
The variational quantum eigensolver (VQE) is a promising method for simulating molecular systems on near-term quantum computers. This approach employs energy estimation; however, other relevant molecular properties can be extracted from the…
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
The adaptive derivative-assembled pseudo-trotter variational quantum eigensolver (ADAPT-VQE) is a promising hybrid quantum-classical algorithm for molecular ground state energy calculation, yet its practical scalability is hampered by…
One of the commonly used chemical-inspired approaches in variational quantum computing is the unitary coupled-cluster (UCC) ansatze. Despite being a systematic way of approaching the exact limit, the number of parameters in the standard UCC…
The factorized form of unitary coupled cluster theory (UCC) is a promising wave-function ansatz for the variational quantum eigensolver algorithm. Here, we present a quantum inspired algorithm for UCC based on an exact operator identity for…