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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…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
This paper presents a useful compact formula for deriving an effective Hamiltonian describing the time-averaged dynamics of detuned quantum systems. The formalism also works for ensemble-averaged dynamics of stochastic systems. To…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
We present an evaluation of some recent attempts at understanding the role of pseudo-Hermitian and PT-symmetric Hamiltonians in modeling unitary quantum systems and elaborate on a particular physical phenomenon whose discovery originated in…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
Simulating high-weight Hamiltonians can convert local noise on the original Hamiltonian into undesirable nonlocal noise on the simulated Hamiltonian. Here we show how starting from two-local Hamiltonian in the presence of non-Markovian…
During the noisy intermediate-scale quantum (NISQ) era, quantum computational approaches refined to overcome the challenge of limited quantum resources are highly valuable. However, the accuracy of the molecular properties predicted by most…
Collective spins of large atomic samples trapped inside optical resonators can carry quantum information that can be processed in a way similar to quantum computation with continuous variables. It is shown here that by combining the…
Extensions of average Hamiltonian theory to quantum computation permit the design of arbitrary Hamiltonians, allowing rotations throughout a large Hilbert space. In this way, the kinematics and dynamics of any quantum system may be…
One of the most promising applications of noisy intermediate-scale quantum computers is the simulation of molecular Hamiltonians using the variational quantum eigensolver. We show that encoding symmetries of the simulated Hamiltonian in the…
Transport of quantum information in linear spin chains has been the subject of much theoretical work. Experimental studies by nuclear spin systems in solid-state by NMR (a natural implementation of such models) is complicated since the…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
We discuss Hamiltonian learning in quantum field theories as a protocol for systematically extracting the operator content and coupling constants of effective field theory Hamiltonians from experimental data. Learning the Hamiltonian for…
Starting from a phenomenological Hamiltonian originally written in terms of angular momentum operators we derive a new quantum angle-based Hamiltonian that allows for a discussion on the quantum spin tunneling. The study of the…
We present a quantum algorithm to obtain the response of the atomic nucleus to a small external electromagnetic perturbation. The Hamiltonian of the system is presented by a harmonic oscillator, and the linear combination of unitaries (LCU)…
The presence of decoherence in quantum computers necessitates the suppression of noise. Dynamically corrected gates via specially designed control pulses offer a path forward, but hardware-specific experimental constraints can cause…
Hamiltonian simulation is a promising application for quantum computers to achieve a quantum advantage. We present classical algorithms based on tensor network methods to optimize quantum circuits for this task. We show that, compared to…
We give a new reduction of a general diatomic molecular Hamiltonian, without modifying it near the collision set of nuclei. The resulting effective Hamiltonian is the sum of a smooth semiclassical pseudodifferential operator (the…