Related papers: Dimension-free Ergodicity of Path Integral Molecul…
In this paper, we examine the thermodynamic behavior of a quantum harmonic oscillator with a position-dependent mass (PDM), where spatial inhomogeneity is modeled through a deformation parameter {\alpha}. Based on the exact energy spectrum,…
We analyze the atom field-effect transistor scheme [J. A. Stickney, D. Z. Anderson and A. A. Zozulya, Phys. Rev. A 75, 013608 (2007)] using the standard tools of nonequlilibrium dynamics. In particular, we study the deviations from the…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
A multichannel Kondo model, where two or more equivalent but independent channels of electrons compete to screen a spin-1/2 impurity, shows overcompensation of the impurity spin, leading to the non-Fermi-liquid behavior in various…
Synchronization transition in oscillatory networks manifests itself as the appearance of a periodic global mode. While perfect in the thermodynamic limit, this mode fluctuates for finite ensembles. We characterize the coherence of this mode…
The thermodynamics of quantum systems coupled to periodically modulated heat baths and work reservoirs is developed. By identifying affinities and fluxes, the first and second law are formulated consistently. In the linear response regime,…
Path integral formulation of quantum mechanics defines the wavefunction associated with a particle as a sum of phase-factors, which are periodic functions of classical action. In the present article, this periodicity is shown to impart the…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
The exchange antisymmetry between identical fermions gives rise to the well known fermion sign problem, in the form of large cancellation between positive and negative contribution to the partition function, making any simulation methods…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a…
The accurate description of non-ideal quantum many-body systems is of prime importance for a host of applications within physics, quantum chemistry, material science, and related disciplines. At finite temperatures, the gold standard is…
Dense liquids gradually transform into non-equilibrium amorphous solids as they pass through the experimental glass transition. Experimentally, ergodicity is lost because measurements are conducted within a finite time window. More than…
Mean-Field Ring Polymer Molecular Dynamics (MF-RPMD) is a powerful, efficient, and accurate method for approximate quantum dynamic simulations of multi-level system dynamics. Initial efforts to compute nonadiabatic reaction rates using…
Work statistics characterizes important features of a non-equilibrium thermodynamic process. But the calculation of the work statistics in an arbitrary non-equilibrium process is usually a cumbersome task. In this work, we study the work…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
This paper explores the interplay between quantum nuclear motion and anharmonicity, which causes nontrivial effects on the structural and dynamical characteristics of silicene, a two-dimensional (2D) allotrope of silicon with interesting…
Phase transitions in 1/4-filled quasi-one-dimensional molecular conductors are studied theoretically on the basis of extended Hubbard chains including electron-lattice interactions coupled by interchain Coulomb repulsion. We apply the…
Monitored quantum system have sparked great interest in recent years due to the possibility of observing measurement-induced phase transitions (MIPTs) in the full-counting statistics of the quantum trajectories associated with different…
The degree of thermalization of electronically excited state manifolds of an absorber can be tested via optical spectroscopy. In the thermalized-manifold case, the ratio of absorption and emission is expected to follow a universal…