Related papers: Collisional S-Matrix for the Vibrational Dynamics …
Quantum algorithms for simulating large and complex molecular systems are still in their infancy, and surpassing state-of-the-art classical techniques remains an ever-receding goal post. A promising avenue of inquiry in the meanwhile is to…
We present an efficient method for modeling the single and double ionization dynamics of the H$_2$ molecule in ultrashort intense laser fields. This method is based on a semi-analytical approach to calculate the time-dependent single and…
We present an implementation of an efficient algorithm for the calculation of the spectrum of one-dimensional quantum systems with periodic boundary conditions. This algorithm is based on a matrix product representation for quantum states…
We study the efficiency of algorithms simulating a system evolving with Hamiltonian $H=\sum_{j=1}^m H_j$. We consider high order splitting methods that play a key role in quantum Hamiltonian simulation. We obtain upper bounds on the number…
We devise a classical algorithm which efficiently computes the quantum expectation values arising in a class of continuous variable quantum circuits wherein the final quantum observable | after the Heisenberg evolution associated with the…
The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
Calculations are performed for electron collision with the methylene molecular ion CH$_2^+$ in its bent equilibrium geometry, with the goal to obtain cross sections for electron impact excitation and dissociation. The polyatomic version of…
We provide practical simulation methods for scalar field theories on a quantum computer that yield improved asymptotics as well as concrete gate estimates for the simulation and physical qubit estimates using the surface code. We achieve…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
Simulating vibrational dynamics is essential for understanding molecular structure, unlocking useful applications such as vibrational spectroscopy for high-fidelity chemical detection. Quantum algorithms for vibrational dynamics are…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
Current quantum simulators suffer from multiple limitations such as short coherence time, noisy operations, faulty readout and restricted qubit connectivity in some platforms. Variational quantum algorithms are the most promising approach…
Calculations have been carried out for the vibrational quenching of excited H$_2$ molecules which collide with Li$^+$ ions at ultralow energies. The dynamics has been treated exactly using the well known quantum coupled-channel expansions…
The three-body Schr\"odinger equation of the H$_2^+$ hydrogen molecular ion with Coulomb potentials is solved in perimetric coordinates using the Lagrange-mesh method. The Lagrange-mesh method is an approximate variational calculation with…
Efficient simulation of quantum computers is essential for the development and validation of near-term quantum devices and the research on quantum algorithms. Up to date, two main approaches to simulation were in use, based on either full…
Hybrid quantum-classical algorithms are among the most promising systems to implement quantum computing under the Noisy-Intermediate Scale Quantum (NISQ) technology. In this paper, at first, we investigate a quantum dynamics algorithm for…
We present a hybrid quantum-classical algorithm to simulate thermal states of a classical Hamiltonians on a quantum computer. Our scheme employs a sequence of locally controlled rotations, building up the desired state by adding qubits one…
To advance hierarchial equations of motion as a standard theory for quantum dissipative dynamics, we put forward a mixed Heisenberg--Schrodinger scheme with block-matrix implementation on efficient evaluation of nonlinear optical response…