Related papers: A full circuit-based quantum algorithm for excited…

The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to naturally encode and solve electronic structure problems.…

Solving challenging problems in quantum chemistry is one of the most promising applications of quantum computers. Within the quantum algorithms proposed for problems in excited state quantum chemistry, subspace-based quantum algorithms,…

Time symmetry in quantum mechanics, where the current quantum state is determined jointly by both the past and the future, offers a more comprehensive description of physical phenomena. This symmetry facilitates both forward and backward…

We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…

Calculating excited states in chemistry is crucial to provide insight into photoinduced molecular behavior beyond the ground state, enabling innovations in spectroscopy, material sciences, and drug design. While several approaches have been…

Quantum chemistry is envisioned as an early and disruptive application for quantum computers. Yet, closer scrutiny of the proposed algorithms shows that there are considerable difficulties along the way. Here, we propose two criteria for…

The well-known algorithm for quantum phase estimation requires that the considered unitary is available as a conditional transformation depending on the quantum state of an ancilla register. We present an algorithm converting an unknown…

Quantum chemistry is one of the important applications of quantum information technology. Especially, an estimation of the energy gap between a ground state and excited state of a target Hamiltonian corresponding to a molecule is essential.…

Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…

The preparation of quantum states using short quantum circuits is one of the most promising near-term applications of small quantum computers, especially if the circuit is short enough and the fidelity of gates high enough that it can be…

We consider the task of approximating the ground state energy of two-local quantum Hamiltonians on bounded-degree graphs. Most existing algorithms optimize the energy over the set of product states. Here we describe a family of shallow…

Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which…

We develop a resource efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic method features a fixed shallow quantum circuit depth along…

Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…

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…

Modeling low energy eigenstates of fermionic systems can provide insight into chemical reactions and material properties and is one of the most anticipated applications of quantum computing. We present three techniques for reducing the cost…

Quantum computing has the potential to transform simulations of quantum many-body problems at the heart of electronic structure theory. Efficient quantum algorithms to compute the eigenstates of fermionic Hamiltonians, such as quantum phase…

The computation of excited states in strongly interacting quantum many-body systems is of fundamental importance. Yet, it is notoriously challenging due to the exponential scaling of the Hilbert space dimension with the system size. Here,…

Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…

Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…