Related papers: On The Study Of Partial Qubit Hamiltonian For Effi…
Quantum computers can efficiently simulate highly entangled quantum systems, offering a solution to challenges facing classical simulation of Quantum Field Theories (QFTs). This paper presents an alternative to traditional methods for…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
In the last years, we have been witnessing a tremendous push to demonstrate that quantum computers can solve classically intractable problems. This effort, initially focused on the hardware, progressively included the simplification of the…
We show in detail how the Jordan-Wigner transformation can be used to simulate any fermionic many-body Hamiltonian on a quantum computer. We develop an algorithm based on appropriate qubit gates that takes a general fermionic Hamiltonian,…
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…
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…
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…
In the current noisy intermediate scale quantum era of quantum computation, available hardware is severely limited by both qubit count and noise levels, precluding the application of many current hybrid quantum-classical algorithms to…
Efficient encoding of electronic operators into qubits is essential for quantum chemistry simulations. The majority of methods map single electron states to qubits, effectively handling electron interactions. Alternatively, pairs of…
Quantum computers offer a promising route to tackling problems that are classically intractable such as in prime-factorization, solving large-scale linear algebra and simulating complex quantum systems, but potentially require…
We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, towards efficient quantum computing of molecular electronic structure calculations.…
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…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
The efficient calculation of Hamiltonian spectra, a problem often intractable on classical machines, can find application in many fields, from physics to chemistry. Here, we introduce the concept of an "eigenstate witness" and through it…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Quantum computers have been shown to have tremendous potential in solving difficult problems in quantum chemistry. In this paper, we propose a new classical quantum hybrid method, named as power of sine Hamiltonian operator (PSHO), to…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
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…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
We propose a method for constructing $\texttt{PREPARE}$ circuits for quantum phase estimation of a molecular Hamiltonian in quantum chemistry by using variational optimization of quantum circuits solely on classical computers. The…