Related papers: Excited-state molecular dynamics simulation based …
We propose a two-step protocol for inverting ultrafast spectroscopy experiments on a molecular aggregate to extract the time-evolution of the excited state density matrix. The first step is a deconvolution of the experimental signal to…
We argue the feasibility to study the phase structure of a quantum physical system on quantum devices via adiabatic preparation of states. We introduce a novel method and successfully test it in application to the Schwinger model in the…
Preparing the ground state of a Hamiltonian is a problem of great significance in physics with deep implications in the field of combinatorial optimization. The adiabatic algorithm is known to return the ground state for sufficiently long…
We propose the simulation of quantum-optical systems in the ultrastrong-coupling regime using a variational quantum algorithm. More precisely, we introduce a short-depth variational form to prepare the groundstate of the multimode Dicke…
Variational methods have offered controllable and powerful tools for capturing many-body quantum physics for decades. The recent introduction of expressive neural network quantum states has enabled the accurate representation of a broad…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…
Within the evolving domain of quantum computational chemistry, the Variational Quantum Eigensolver (VQE) has been developed to explore not only the ground state but also the excited states of molecules. In this study, we compare the…
We show that adiabatic evolution of a low-dimensional lattice of quantum spins with a spectral gap can be simulated efficiently. In particular, we show that as long as the spectral gap \Delta E between the ground state and the first excited…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
Reliable preparation of many-body ground states is an essential task in quantum computing, with applications spanning areas from chemistry and materials modeling to quantum optimization and benchmarking. A variety of approaches have been…
The difference of the values of observables for the time-independent Schroedinger equation, with matrix valued potentials, and the values of observables for ab initio Born-Oppenheimer molecular dynamics, of the ground state, depends on the…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
The variational quantum eigensolver is one of the most promising approaches for performing chemistry simulations using noisy intermediate-scale quantum (NISQ) processors. The efficiency of this algorithm depends crucially on the ability to…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is…
Quantum dynamics simulations are becoming a standard tool for simulating photo-excited molecular systems involving a manifold of coupled states, known as non-adiabatic dynamics. While these simulations have had many successes in explaining…
The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver (VQE) algorithm aims to prepare the ground state of a…
We introduce the multistate iterative qubit coupled cluster (MS-iQCC) method, a quantum-inspired algorithm that runs efficiently on classical hardware and is designed to predict both ground and excited electronic states of molecules.…
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…
Quantum state preparation lies at the heart of quantum computation and quantum simulations, enabling the investigation of complex manybody systems across physics, chemistry, and data science. While existing methods such as Variational…
Existing quantum algorithms for quantum chemistry work well near the equilibrium geometry of molecules, but the results can become unstable when the chemical bonds are broken at large atomic distances. For any adiabatic approach, this…