Simulation of Condensed-Phase Spectroscopy with Near-term Digital Quantum Computer

• URL: http://arxiv.org/abs/2106.10767v1
• Date: Sun, 20 Jun 2021 22:30:22 GMT
• Title: Simulation of Condensed-Phase Spectroscopy with Near-term Digital Quantum Computer
• Authors: Chee-Kong Lee, Chang-Yu Hsieh, Shengyu Zhang, Liang Shi
• Abstract summary: We develop a workflow that combines multi-scale modeling and time-dependent variational quantum algorithm to compute the linear spectroscopy of systems. We demonstrate the feasibility of our approach by numerically simulating the UV-Vis absorption spectra of organic semiconductors. Our method can be directly used for other linear condensed-phase spectroscopy and could potentially be extended to nonlinear multi-dimensional spectroscopy.
• Score: 23.13347792805101
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system sizes unless drastic approximations are made. Quantum computer could potentially overcome these classically intractable computational tasks, but existing approaches using quantum computers to simulate spectroscopy can only handle isolated and static molecules. In this work we develop a workflow that combines multi-scale modeling and time-dependent variational quantum algorithm to compute the linear spectroscopy of systems interacting with their condensed-phase environment via the relevant time correlation function. We demonstrate the feasibility of our approach by numerically simulating the UV-Vis absorption spectra of organic semiconductors. We show that our dynamical approach captures several spectral features that are otherwise overlooked by static methods. Our method can be directly used for other linear condensed-phase spectroscopy and could potentially be extended to nonlinear multi-dimensional spectroscopy.

Related papers

• Simulating Non-Markovian Dynamics in Multidimensional Electronic Spectroscopy via Quantum Algorithm [0.0]
  We present a general approach for the simulation of the optical response of multi-chromophore systems in a structured environment. A key step of the procedure is the pseudomode embedding of the system-environment problem resulting in a finite set of quantum states evolving. This formulation is then solved by a collision model integrated into a quantum algorithm designed to simulate linear and nonlinear response functions.
  arXiv  Detail & Related papers  (2024-09-09T12:13:41Z)
• Coherent multidimensional spectroscopy in polariton systems [0.0]
  Fast dynamics of molecular polaritonics is scrutinized theoretically through the implementation of two-dimensional spectroscopy protocols. We derive conceptually simple and computationally efficient formulas to calculate two-dimensional spectra for molecules. Our theoretical method provides a deeper insight in those processes that yield relevant signals in multidimensional molecular spectroscopy.
  arXiv  Detail & Related papers  (2024-03-07T18:37:52Z)
• Probing spectral features of quantum many-body systems with quantum simulators [0.0]
  We establish a framework for probing the excitation spectrum of quantum many-body systems with quantum simulators. We show that the time complexity for transition energy estimation has a logarithmic dependence on simulation accuracy. We experimentally demonstrate how spectroscopic features of spin lattice models can be probed with IBM quantum devices.
  arXiv  Detail & Related papers  (2023-05-12T17:58:44Z)
• A hybrid quantum-classical algorithm for multichannel quantum scattering of atoms and molecules [62.997667081978825]
  We propose a hybrid quantum-classical algorithm for solving the Schr"odinger equation for atomic and molecular collisions. The algorithm is based on the $S$-matrix version of the Kohn variational principle, which computes the fundamental scattering $S$-matrix. We show how the algorithm could be scaled up to simulate collisions of large polyatomic molecules.
  arXiv  Detail & Related papers  (2023-04-12T18:10:47Z)
• Predicting molecular vibronic spectra using time-domain analog quantum simulation [0.0]
  We introduce a method for scalable analog quantum simulation of molecular spectroscopy. Our approach can treat more complicated molecular models than previous ones, requires fewer approximations, and can be extended to open quantum systems. We experimentally demonstrate our algorithm on a trapped-ion device, exploiting both intrinsic electronic and motional degrees of freedom.
  arXiv  Detail & Related papers  (2022-09-14T11:32:55Z)
• Calculating non-linear response functions for multi-dimensional electronic spectroscopy using dyadic non-Markovian quantum state diffusion [68.8204255655161]
  We present a methodology for simulating multi-dimensional electronic spectra of molecular aggregates with coupling electronic excitation to a structured environment. A crucial aspect of our approach is that we propagate the NMQSD equation in a doubled system Hilbert space but with the same noise.
  arXiv  Detail & Related papers  (2022-07-06T15:30:38Z)
• Simulation of absorption spectra of molecular aggregates: a Hierarchy of Stochastic Pure States approach [68.8204255655161]
  hierarchy of pure states (HOPS) provides a formally exact solution based on local, trajectories. Exploiting the localization of HOPS for the simulation of absorption spectra in large aggregares requires a formulation in terms of normalized trajectories.
  arXiv  Detail & Related papers  (2021-11-01T16:59:54Z)
• Exact solutions of interacting dissipative systems via weak symmetries [77.34726150561087]
  We analytically diagonalize the Liouvillian of a class Markovian dissipative systems with arbitrary strong interactions or nonlinearity. This enables an exact description of the full dynamics and dissipative spectrum. Our method is applicable to a variety of other systems, and could provide a powerful new tool for the study of complex driven-dissipative quantum systems.
  arXiv  Detail & Related papers  (2021-09-27T17:45:42Z)
• Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation [58.720142291102135]
  We present a novel hybrid-classical algorithm that computes a molecule's all-electron energy and properties on the classical computer. We demonstrate the ability of the quantum-classical hybrid algorithms to achieve chemically relevant results and accuracy on currently available quantum computers.
  arXiv  Detail & Related papers  (2021-06-22T18:00:00Z)
• Visualizing spinon Fermi surfaces with time-dependent spectroscopy [62.997667081978825]
  We propose applying time-dependent photo-emission spectroscopy, an established tool in solid state systems, in cold atom quantum simulators. We show in exact diagonalization simulations of the one-dimensional $t-J$ model that the spinons start to populate previously unoccupied states in an effective band structure. The dependence of the spectral function on the time after the pump pulse reveals collective interactions among spinons.
  arXiv  Detail & Related papers  (2021-05-27T18:00:02Z)
• Analog quantum simulation of chemical dynamics [0.0]
  We show that analog quantum simulators can efficiently simulate molecular dynamics using bosonic modes to represent vibrations. Our approach can be implemented in any device with a qudit controllably coupled to bosonic oscillators. We expect our method will enable classically intractable chemical dynamics simulations in the near term.
  arXiv  Detail & Related papers  (2020-12-03T11:52:38Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.