Related papers: Excited-state molecular dynamics simulation based …
We present a discussion of recent progress in excited-state-specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these two fields can offer reliably accurate excited state…
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…
Quantum systems in excited states are attracting significant interest with the advent of noisy intermediate scale quantum (NISQ) devices. While ground states of small molecular systems are typically explored using hybrid variational…
The iterative quantum phase estimation algorithm, applied to calculating the ground state energies of quantum chemical systems, is theoretically appealing in its wide scope of being able to handle both weakly and strongly correlated…
We present a new method for modeling electronically excited states that overcomes a key failing of linear response theory by allowing the underlying ground state ansatz to relax in the presence of an excitation. The method is variational,…
We introduce a novel hybrid quantum-classical algorithm for the near-term computation of expectation values in quantum systems at finite temperatures. This is based on two stages: on the first one, a mixed state approximating a fiducial…
Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive scaling. The Variational Quantum Deflation…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
Artificial neural networks have been recently introduced as a general ansatz to compactly represent many- body wave functions. In conjunction with Variational Monte Carlo, this ansatz has been applied to find Hamil- tonian ground states and…
We present a numerical method to simulate the dynamics of continuous-variable quantum many-body systems. Our approach is based on custom neural-network many-body quantum states. We focus on dynamics of two-dimensional quantum rotors and…
Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing quantum algorithms has been the ground state, as seen in…
We develop a quantum computing scheme utilizing McLachlan variational principle in a hybrid quantum-classical algorithm to accurately calculate the transition dynamics of a closed quantum system with many excited states subject to a strong…
Eigenstate preparation is ubiquitous in quantum computing, and a standard approach for generating the lowest-energy states of a given system is by employing adiabatic state preparation (ASP). In the present work, we investigate a…
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…
One of the goals in quantum simulation is to adiabatically generate the ground state of a complicated Hamiltonian by starting with the ground state of a simple Hamiltonian and slowly evolving the system to the complicated one. If the…
The energies of molecular excited states arise as solutions to the electronic Schr\"{o}dinger equation and are often compared to experiment. At the same time, nuclear quantum motion is known to be important and to induce a red-shift of…
Despite its simplicity and strong theoretical guarantees, adiabatic state preparation has received considerably less interest than variational approaches for the preparation of low-energy electronic structure states. Two major reasons for…
Variational Quantum Algorithms (VQAs) are iterative algorithms suited to implementation on current-era quantum devices. VQAs employ classical optimization to minimize cost functions evaluated on quantum circuits. However, the extent to…
A new dimensional scaling method for the calculation of excited states of multielectron atoms is introduced. By including the principle and orbital quantum numbers in the dimension parameter, we obtain an energy expression for excited…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…