Related papers: Car-Parrinello Molecular Dynamics on excited state…
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on IBM superconducting quantum computers, focusing on active…
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly…
We simulate the excited states of the Lipkin model using the recently proposed Quantum Equation of Motion (qEOM) method. The qEOM generalizes the EOM on classical computers and gives access to collective excitations based on quasi-boson…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
State mapping between atoms and photons, and photon-photon interactions play an important role in scalable quantum information processing. We consider the interaction of a two-level atom with a quantized \textit{propagating} pulse in free…
The amplitude and probability of quantum transitions are represented as a path integrals in energy state space of the investigated multi-level quantum system. Using this approach we consider rotational dynamics of nitrogen molecules…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
We propose a new particle acceleration mechanism. Electron can be accelerated to relativistic energy within a few electromagnetic wave cycles through the mechanism which is named electromagnetic and magnetic field resonance acceleration…
The future applications of the short-duration, multi-MeV ion beams produced in the interaction of high-intensity laser pulses with solid targets will require improvements in the conversion efficiency, peak ion energy, beam monochromaticity,…
The asymmetrically mounted flat plasma actuator is studied using a self-consistent 2-DIM fluid model at atmospheric pressure. The computational model use the drift-diffusion approximation and a simple plasma phenomenological kinetic model.…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
Variational analysis techniques in lattice QCD are powerful tools that give access to the excited state spectrum of QCD. At zero momentum, these techniques are well established and can cleanly isolate energy eigenstates of either positive…
For a description of large-amplitude collective motion associated with nuclear pairing, requantization of time-dependent mean-field dynamics is performed using the stationary-phase approximation (SPA) to the path integral. We overcome the…
We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by $13.7$\% on…
In this paper, we propose a cost-reduced method for finite-temperature molecular dynamics on a near-term quantum computer, Quantum Car-Parrinello molecular dynamics (QCPMD). One of the most promising applications of near-term quantum…
Recently proposed non-adiabatic ring polymer molecular dynamics (NRPMD) approach has shown to provide accurate quantum dynamics by incorporating explicit electronic state descriptions and nuclear quantizations. Here, we present a rigorous…