Related papers: Exact quantum dynamics developments for floppy mol…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
We show that quantum rotational wavepacket dynamics in molecules can be described by a new system-environment model, which consists of a rotational subsystem coupled to a magnetically tunable spin bath formed by the nuclear spins within the…
An approximate approach to quantum vibrational dynamics, "Brownian Chain Molecular Dynamics (BCMD)", is proposed to alleviate the chain resonance and curvature problems in the imaginary time-based path integral (PI) simulation. Here the…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Quantum mechanical equations of motion are strictly linear in state descriptors, such as wavefunctions and density matrices, but equations describing chemical kinetics and hydrodynamics may be non-linear in concentrations. This…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
We investigate how vibration affects molecular photoemission dynamics, through simulations on two-dimension asymmetric model molecules including the electronic and nuclear motions in a fully correlated way. We show that a slight anisotropy…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
A classical computer simulating Schrodinger dynamics of a quantum system requires resources which scale exponentially with the size of the system, and is regarded as inefficient for such purposes. However, a quantum computer made up of a…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the…
We propose that the Schrodinger equation results from applying the classical wave equation to describe the physical system in which subatomic particles play random motion, thereby leading to quantum mechanics. The physical reality described…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
This work investigates the motion of a non-relativistic charged particle within the spacetime of a global monopole. We introduce the Schr\"odinger equation to describe the particle's motion with two interactions by considering the Kratzer…
Understanding how the effectiveness of natural photosynthetic energy harvesting systems arises from the interplay between quantum coherence and environmental noise represents a significant challenge for quantum theory. Recently it has begun…
The internal motion in a molecule, in which isomerization processes occur, is characterized by two essentially different modes of motion - oscillatory and rotational. The quantum equation of motion which describes an isomerization process…
This article gives an introduction to the realization of effective quantum magnetism with ultracold molecules in an optical lattice, reviews experimental and theoretical progress, and highlights future opportunities opened up by ongoing…
We apply the modulation theory to study the vortex and radiation solution in the two-dimensional nonlinear Schr\"{o}dinger equation. The full modulation equations which describe the dynamics of the vortex and radiation separately are…
A framework for simulating the real-time dynamics of composite particles in a simple model of dense matter that is amenable to quantum computers is developed. As a demonstration, we perform classical simulations of heavy-hadrons propagating…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…