Related papers: From Classical to Quantum and Back: Hamiltonian Ad…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
A novel quantum-classical hybrid scheme is proposed to efficiently solve large-scale combinatorial optimization problems. The key concept is to introduce a Hamiltonian dynamics of the classical flux variables associated with the quantum…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
We study classical Hamiltonian systems in which the intrinsic proper time evolution parameter is related through a probability distribution to the physical time, which is assumed to be discrete. - This is motivated by the ``timeless''…
Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…
The path integral approach offers not only an exact expression for the non- equilibrium dynamics of dissipative quantum systems, but is also a convenient starting point for perturbative treatments. An alternative way to explore the…
Quantum simulation is known to be capable of simulating certain dynamical systems in continuous time -- Schrodinger's equations being the most direct and well-known -- more efficiently than classical simulation. Any linear dynamical system…
Quantum algorithms for Hamiltonian simulation and linear differential equations more generally have provided promising exponential speed-ups over classical computers on a set of problems with high real-world interest. However, extending…
Numerical modeling of radio-frequency waves in plasma with sufficiently high spatial and temporal resolution remains challenging even with modern computers. However, such simulations can be sped up using quantum computers in the future.…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
We present a new method for the numerical calculation of canonical reaction rate constants in complex molecular systems, which is based on a path integral formulation of the flux-flux correlation function. Central is the partitioning of the…
Simple constructions and protocols are demonstrated to allow the implementation of universal quantum computation on an arbitrarily large quantum system by controlling a fixed number of spins, vastly reducing the engineering requirements in…
Variational quantum eigensolver~(VQE) typically optimizes variational parameters in a quantum circuit to prepare eigenstates for a quantum system. Its applications to many problems may involve a group of Hamiltonians, e.g., Hamiltonian of a…
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…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
Simulating large-scale coupled-oscillator systems presents substantial computational challenges for classical algorithms, particularly when pursuing first-principles analyses in the thermodynamic limit. Motivated by the quantum algorithm…