Related papers: Efficient methods and practical guidelines for sim…
We investigate the feasibility of extracting infinite volume scattering phase shift on quantum computers in a simple one-dimensional quantum mechanical model, using the formalism established in Ref.~\cite{Guo:2023ecc} that relates the…
Convergence of path integral simulations requires a substantial number of beads when quantum effects are significant. Traditional Trotter scaling approaches estimate the continuum limit through extrapolation, however they are restricted to…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
We propose a quantum algorithm to simulate the dynamics in quantum chemistry problems. It is based on adding fresh qubits at each Trotter step, which enables a simpler implementation of the dynamics in the extended system. After each step,…
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…
Existing approaches to analogue quantum simulations of time-dependent quantum systems rely on perturbative corrections to quantum simulations of time-independent quantum systems. We overcome this restriction to perturbative treatments with…
Path integrals have, over the years, proven to be an extremely versatile tool for simulating the dynamics of open quantum systems. The initial limitations of applicability of these methods in terms of the size of the system has steadily…
We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…
Quantum phase estimation plays a central role in quantum simulation as it enables the study of spectral properties of many-body quantum systems. Most variants of the phase estimation algorithm require the application of the global unitary…
It is difficult to calculate the energy levels and eigenstates of a large physical system on a classical computer because of the exponentially growing size of the Hilbert space. In this work, we experimentally demonstrate a quantum…
The quantum instanton approximation is a type of quantum transition state theory that calculates the chemical reaction rate using the reactive flux correlation function and its low order derivatives at time zero. Here we present several…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
Obtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine learning framework that bridges this gap by distilling…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Recent work has shown that it is possible to circumvent the calculation of the spectral density and directly calculate the coefficients of the discretized influence functionals using data from classical trajectory simulations. However, the…
In many systems, the time scales of the microscopic dynamics and macroscopic dynamics of interest are separated by many orders of magnitude. Examples abound, for instance nucleation, protein folding, and chemical reactions. For these…
We set up a real-time path integral to study the evolution of quantum systems driven in real-time completely by the coupling of the system to the environment. For specifically chosen interactions, this can be interpreted as measurements…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
We have developed a numerically exact approach to compute real-time path integral expressions for quantum transport problems out of equilibrium. The scheme is based on a deterministic iterative summation of the path integral (ISPI) for the…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…