Related papers: Quantum dynamics of N-methylacetamide studied by t…
Within the hierarchical quantum master equation (HQME) framework, an approach is presented, which allows a numerically exact description of nonequilibrium charge transport in nanosystems with strong electronic-vibrational coupling. The…
We present a generalized equations-of-motion method that efficiently calculates energy spectra and matrix elements for algebraic models. The method is applied to a 5-dimensional quartic oscillator that exhibits a quantum phase transition…
Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…
The quantum dynamics of linear molecular aggregates in the presence of S0-S1 and S0-S2 transitions is investigated putting emphasis on the interplay between local non-adiabatic S2 to S1 deactivation and Frenkel exciton transfer. The…
Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
Transport in a one-dimensional symmetric device can be activated by the combination of thermal noise and a bi-harmonic drive. For the study case of an overdamped Brownian particle diffusing on a periodic one-dimensional substrate, we…
In this work, we present a proof-of-concept investigation of non-equilibrium chemical reaction dynamics at a molecule-electrode interface, driven out of equilibrium by an applied votage bias and mediated by a confined, enhanced vacuum…
Stochastic perturbation of two-level atoms strongly driven by a coherent light field is analyzed by the quantum trajectory method. A new method is developed for calculating the resonance fluorescence spectra from numerical simulations. It…
Microscopic signatures of nuclear ground-state shape phase transitions in Nd isotopes are studied using excitation spectra and collective wave functions obtained by diagonalization of a five-dimensional Hamiltonian for quadrupole…
Self-assembled molecular structures have been intensively used in molecular electronics and spintronics. However, detailed nature of the interfaces between molecular layers and extended metallic contacts used to bias the real devices…
Waveguide quantum electrodynamics (wQED) has become a central platform for studying collective light-matter interactions in low-dimensional photonic environments. While conventional wQED systems rely on uniform chirality or reciprocal…
Nonlinear interactions between vibrational modes play a crucial role in understanding the dynamical response of nanomechanical resonators. Here, we report the experimental observation and theoretical modeling of nonlinear mode coupling in a…
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…
This series of papers has two broader aims: 1) Construct a theory for multi-partite open quantum systems comprising several layers of structure with self-consistent back-actions. Develop the graded influence action formalism…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
We introduce vibrational heat-bath configuration interaction (VHCI) as an accurate and efficient method for calculating vibrational eigenstates of anharmonic systems. Inspired by its origin in electronic structure theory, VHCI is a selected…
Energy transfer among various spectral components of fluctuating physical parameters in plasma occurs due to the nonlinear interactions, but these effects are typically not captured by the traditional linear spectral methods. Plasma density…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…