Related papers: Quantum Algorithm for Simulating Molecular Vibrati…
The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational…
Simulation of realistic classical mechanical systems is of great importance to many areas of engineering such as robotics, dynamics of rotating machinery and control theory. In this work, we develop quantum algorithms to estimate quantities…
The quantum critical regime marks a zone in the phase diagram where quantum fluctuation around the critical point plays a significant role at finite temperatures. While it is of great physical interest, simulation of the quantum critical…
A microscopic model for thermal excitation of vibrational ground state of a molecule interacting with a condensed medium is developed. The master equation for evolution of occupancies of the vibrational levels is derived. The rate constant…
Quantum-state-controlled reactivity is a long-standing goal in the field of physical chemistry. In this work, we explore the vibrational-state-dependent behavior of the ion-molecule reaction between O2+ in distinct vibrational states and…
We present a study of vibrational quenching and chemical processes of molecular ions immersed in an ultracold atomic gas by means of the quasi-classical trajectory (QCT) method. In particular, BaRb$^+(v)$ + Rb collisions are studied at cold…
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available,…
-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…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
We present a time-dependent quantum algorithm for nuclear inelastic scattering in the time-dependent basis function on qubits approach. This algorithm aims to quantum simulate a subset of the nuclear inelastic scattering problems that are…
Algorithms are described for efficiently simulating quantum mechanical systems on quantum computers. A class of algorithms for simulating the Schrodinger equation for interacting many-body systems are presented in some detail. These…
Quantum coherence is highly involved in photochemical functioning of complex molecular systems. Co-existence and intermixing of electronic and/or vibrational coherences, while never unambiguously identified experimentally, has been proposed…
Emerging quantum hardware provides new possibilities for quantum simulation. While much of the research has focused on simulating closed quantum systems, the real-world quantum systems are mostly open. Therefore, it is essential to develop…
We propose the simulation of quantum-optical systems in the ultrastrong-coupling regime using a variational quantum algorithm. More precisely, we introduce a short-depth variational form to prepare the groundstate of the multimode Dicke…
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…
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models have been developed to understand cavity-modified…
The influence of an electron-vibrational coupling on the laser control of electron transport through a molecular wire that is attached to several electronic leads is investigated. These molecular vibrational modes induce an effective…
The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Simulations of scattering processes are essential in understanding the physics of our universe. Computing relevant scattering quantities from ab initio methods is extremely difficult on classical devices because of the substantial…