Related papers: Complex fluid models of mixed quantum-classical dy…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
The dynamics of a wide range of technologically important quantum systems are dominated by their interaction with just a few environmental modes. Such highly structured environments give rise to long-lived bath correlations that induce…
We present an overview of the role of quantum coherence in influencing nonadiabatic processes in the condensed phase. Equations of motion for mixed quantum-classical dynamics are derived from the Consistent Histories interpretation of…
Interacting spin-boson models encompass a large class of physical systems, spanning models with a single spin interacting with a bosonic bath -- a paradigm of quantum impurity problems -- to models with many spins interacting with a cavity…
Based on the Koopman-van Hove (KvH) formulation of classical mechanics introduced in Part I, we formulate a Hamiltonian model for hybrid quantum-classical systems. This is obtained by writing the KvH wave equation for two classical…
Quasiclassical methods for non-adiabatic quantum dynamics can reveal new features of quantum effects, such as tunneling evolution, that are harder to reveal in standard treatments based on wave functions of stationary states. Here, these…
We consider the interaction dynamics of a classical oscillator and a quantum two-level system for different pure-dephasing Hamiltonians of the type $\widehat{H}(q,p)=H_C(q,p)\boldsymbol{1}+H_I(q,p)\widehat\sigma_z$. This type of systems…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of…
Confined granular fluids, placed in a shallow box that is vibrated vertically, can achieve homogeneous stationary states thanks to energy injection mechanisms that take place throughout the system. These states can be stable even at high…
Many suspensions contain particles with complex shapes that are affected not only by hydrodynamics, but also by thermal fluctuations, internal kinematic constraints and other long-range non-hydrodynamic interactions. Modeling these systems…
We present a novel mixed quantum-classical approach to the coupled electron-nuclear dynamics based on the exact factorization of the electron-nuclear wave function, recently proposed in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys.…
Quantum physics is a linear theory, so it is somewhat puzzling that it can underlie very complex systems such as digital computers and life. This paper investigates how this is possible. Physically, such complex systems are necessarily…
Recent advancements of intermediate-scale quantum processors have triggered tremendous interest in the exploration of practical quantum advantage. The simulation of fluid dynamics, a highly challenging problem in classical physics but vital…
Constraints in power consumption and computational power limit the skill of operational numerical weather prediction by classical computing methods. Quantum computing could potentially address both of these challenges. Herein, we present…
The Madelung equations offer a hydrodynamic description of quantum systems, from single particles to quantum fluids. In this formulation, the probability density is mapped onto the fluid density and the phase is treated as a scalar…
Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum…
Semiclassical approximations for quantum dynamic simulations in complex chemical systems range from rigorously accurate methods that are computationally expensive to methods that exhibit near-classical scaling with system size but are…
Correlated many-fermion systems emerge in a broad range of phenomena in warm dense matter, plasmonics, and ultracold atoms. Quantum hydrodynamics (QHD) complements common first-principles methods for many-fermion systems and enables…
Real numbers provide a sufficient description of classical physics and all measurable phenomena; however, complex numbers are occasionally utilized as a convenient mathematical tool to aid our calculations. On the other hand, the formalism…