16 papers · ranked by Valyu relevance
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Strong coupling and environmental memory render many open quantum systems intractable to classical computation. To overcome this barrier, we present a variational quantum algorithm capable of solving generalized form time-local quantum master equations directly on Noisy Intermediate-Scale Quantum (NISQ) processors. Our…
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One of the main applications for which quantum computers are hoped to find utility is in simulating ground state energies and other observables of molecular chemical systems. The recently proposed sample-based diagonalization method is a readily implementable method for this task on current-day hardware using short…
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We describe a collaborative research project spanning the disciplines of quantum hardware, quantum algorithms, conventional computational chemistry, synthetic medicinal chemistry and life sciences. Our project seeks to demonstrate an impact of quantum computing on human health. It is one of several funded by Wellcome…
Deping Hu, Pengfei Huo
We present a mixed quantum-classical simulation of po- lariton dynamics for molecule-cavity hybrid systems. In particular, we treat the coupled electronic-photonic de- grees of freedom (DOFs) as the quantum subsystem and the nuclear DOFs as the classical subsystem and use the trajectory surface hopping approach to…
Alan Aspuru-Guzik, Roland Lindh, Markus Reiher
To date, the program for the development of methods and models for atomistic and continuum simulation directed toward chemicals and materials has reached an incredible degree of sophistication and maturity. Currently, one can witness an increasingly rapid emergence of advances in computing, artificial intelligence, and…
Mårten Skogh, Phalgun Lolur, Werner Dobrautz, Christopher Warren + 5 more
There is currently no combination of quantum hardware and algorithms that can provide an advantage over conventional calculations of molecules or materials. However, if or when such a point is reached, new strategies will be needed to verify predictions made using quantum devices. We propose that the electron density…
Richard Winpenny, Edmund Little, Jacob Mrozek, Ciaran J Rogers + 4 more
Quantum information processing promises to revolutionise computing; quantum algorithms have been discovered that address common tasks significantly more efficiently than their classical counterparts. For a physical system to be a viable quantum computer it must be possible to initialise its quantum state, to realise a…
Lea Maria Ibele, Eduarda Sangiogo Gil, Evaristo Villaseco Arribas, Federica Agostini
This Perspective offers an overview on the applications of the exact factorization of the electron-nuclear wavefunction to the domain of theoretical photochemistry, where the aim is to gain insights into the ultrafast dynamics of molecular systems via simulations of their excited-state dynamics beyond the…
Jiabo Xu, Zhecun Shi, Linjun Wang
Proper construction of density matrix based on surface hopping trajectories remains a difficult problem. Due to the well-known overcoherence in traditional surface hopping simulations, the electronic wavefunction cannot be used directly. In this work, we propose a consistent density matrix construction method, which…
Eric Koessler, Arkajit Mandal, Pengfei Huo
We derive the L-MFE method to incorporate Lindblad jump operator dynamics into the mean-field Ehrenfest (MFE) approach. We map the density matrix evolution of Lindblad dynamics onto pure state coefficients using trajectory averages. We use simple assumptions to construct the L-MFE method that satisfies this exact…
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Nonadiabatic dynamics simulations complement time-resolved experiments by revealing ultrafast excited-states mechanistic information in photochemical reactions. Understanding the relaxation mechanisms of photo-excited molecules finds application in energy, material, and medicinal research. However, with substantial…
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We benchmark the accuracy of various trajectory-based non-adiabatic methods in simulating the polariton relaxation dynamics under the collective coupling regime. The Holstein-Tavis-Cummings (HTC) Hamiltonian is used to describe the hybrid light-matter system of N molecules coupled to a single cavity mode. We apply…
David Thompson, Johan Gielis
Our understanding of quantum phenomena often begins with simple particle-in-a-box style problems, the solutions of which introduce the student to foundational quantum concepts such as degeneracy and quantization. Simple model geometries of confinement afford analytic solutions, which are readily derivable, easily…
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We present a unified theoretical framework that classifies and analyzes quantum enhancement strategies for classical algorithms, establishing design paradigms that systematically combine quantum subroutines with classical procedures. The theory identifies four fundamental enhancement mechanisms: quantum search…
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Electrochemiluminescence (ECL) is a vital analytical technique widely used in immunosensing and emerging applica-tions in biological imaging. Traditional ECL simulations rely on finite element methods, which provide valuable insights into reaction dynamics and spatial distribution of species. However, such methods are…
Francesco Talotta, David Lauvergnat, Federica Agostini
The exact factorization of the electron-nuclear wavefunction is applied to the study of the photo- isomerization of a retinal chromophore model. We describe such an ultrafast nonadiabatic process by analyzing the time-dependent potentials of the theory and by mimicking nuclear dynamics with quantum and coupled…