Related papers: Quantum dynamics using path integral coarse-graini…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
We introduce a numerical method to simulate nonlinear open quantum dynamics of a particle in situations where its state undergoes significant expansion in phase space while generating small quantum features at the phase-space Planck scale.…
We develop and test a computational framework to study heat exchange in interacting, nonequilibrium open quantum systems. Our iterative full counting statistics path integral (iFCSPI) approach extends a previously well-established influence…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
We establish that the exact quantum dynamics of a Brownian particle in the Caldeira-Leggett model can be mapped, at any temperature, onto a classical, non-Markovian stochastic process in phase space. Starting from a correlated thermal…
In the present work we introduce a computational approach to the absolute rovibrational quantum partition function using the path-integral formalism of quantum mechanics in combination with the nested sampling technique. The numerical…
Quantum Physics-Informed Neural Networks (QPINNs) integrate quantum computing and machine learning to impose physical biases on the output of a quantum neural network, aiming to either solve or discover differential equations. The approach…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
The path integral formulation of quantum mechanics, i.e., the idea that the evolution of a quantum system is determined as a sum over all the possible trajectories that would take the system from the initial to its final state of its…
Applicability of Feynman path integral approach to numerical simulations of quantum dynamics in real time domain is examined. Coherent quantum dynamics is demonstrated with one dimensional test cases (quantum dot models) and performance of…
A quantum simulation of vibrational strong coupling (VSC) in the collective regime via thermostatted ring-polymer molecular dynamics (TRPMD) is reported. For a collection of liquid-phase water molecules resonantly coupled to a single…
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution of the electronic part with the path integral (PI) formalism…