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We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-local qubit Hamiltonians with a small set of physically…

Quantum Physics · Physics 2015-02-20 Ryan Babbush , Peter J. Love , Alán Aspuru-Guzik

Quantum simulation uses a well-known quantum system to predict the behavior of another quantum system. Certain limitations in this technique arise, however, when applied to specific problems, as we demonstrate with a theoretical and…

Quantum Physics · Physics 2009-11-13 Kenneth R. Brown , Robert J. Clark , Isaac L. Chuang

Simulating the dynamics of electrons and other fermionic particles in quantum chemistry, materials science, and high-energy physics is one of the most promising applications of fault-tolerant quantum computers. However, the overhead in…

Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…

Quantum Physics · Physics 2022-10-03 Paul K. Faehrmann , Mark Steudtner , Richard Kueng , Maria Kieferova , Jens Eisert

Quantum Fisher Information (QFI) is a fundamental quantity in quantum parameter estimation theory, characterizing the ultimate precision bound of parameter estimation. In this work, we investigate QFI for quantum states in non-Hermitian…

Quantum Physics · Physics 2025-05-27 L. H. Wei , H. J. Xing , L. B. Fu , H. D. Liu

Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…

Quantum Physics · Physics 2011-03-08 James D. Whitfield , Jacob Biamonte , Alán Aspuru-Guzik

Solving non-Hermitian quantum many-body systems on a quantum computer by minimizing the variational energy is challenging as the energy can be complex. Here, based on energy variance, we propose a variational method for solving the…

Quantum Physics · Physics 2024-02-21 Xu-Dan Xie , Zheng-Yuan Xue , Dan-Bo Zhang

While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…

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)…

Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…

The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…

The manipulation of quantum states through linear maps beyond quantum operations has many important applications in various areas of quantum information processing. Current methods simulate unphysical maps by sampling physical operations…

Quantum Physics · Physics 2025-05-23 Xuanqiang Zhao , Lei Zhang , Benchi Zhao , Xin Wang

Motivated by recent quantum gas microscope experiments for fermions in optical lattices, we present proof of principle calculations showing that it is possible to obtain the complete information about the quantum state on a small subsystem…

Strongly Correlated Electrons · Physics 2019-09-16 Stephan Humeniuk

Relativistic fermionic field theories constitute the fundamental description of all observable matter. The simplest of the models provide a useful, classically verifiable benchmark for noisy intermediate scale quantum computers. We…

Quantum Physics · Physics 2020-06-11 Chinmay Mishra , Shane Thompson , Raphael Pooser , George Siopsis

Quantum state tomography is an integral part of quantum computation and offers the starting point for the validation of various quantum devices. One of the central tasks in the field of state tomography is to reconstruct with high fidelity,…

Quantum Physics · Physics 2022-12-21 Rishabh Gupta , Manas Sajjan , Raphael D. Levine , Sabre Kais

Many-body fermionic systems can be simulated in a hardware-efficient manner using a fermionic quantum processor. Neutral atoms trapped in optical potentials can realize such processors, where non-local fermionic statistics are guaranteed at…

Classical shadow tomography has become a powerful tool in learning about quantum states prepared on a quantum computer. Recent works have used classical shadows to variationally enforce N-representability conditions on the 2-particle…

We introduce an unsupervised machine-learning framework that discovers optimally compressed representations of quantum many-body ground states. Using an autoencoder neural network architecture on data from $L$-site Fermi-Hubbard models, we…

Quantum Physics · Physics 2025-12-15 Felix Frohnert , Emiel Koridon , Stefano Polla

We present an algebraic algorithm for quantum state tomography that leverages measurements of certain observables to estimate structured entries of the underlying density matrix. Under low-rank assumptions, the remaining entries can be…

Quantum Physics · Physics 2026-02-18 Shakir Showkat Sofi , Charlotte Vermeylen , Lieven De Lathauwer

The randomized quantum marginal problem asks about the joint distribution of the partial traces ("marginals") of a uniform random Hermitian operator with fixed spectrum acting on a space of tensors. We introduce a new approach to this…

Mathematical Physics · Physics 2023-04-18 Sho Matsumoto , Colin McSwiggen