Related papers: Multistate ring polymer instantons and nonadiabati…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…
As transistors continue to scale down, device reliability has become a critical concern. In order to accurately simulate defect-induced reliability degradation in MOSFET based logic, memory and power devices, we develop RASP (Reliability Ab…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
Model Predictive Path Integral (MPPI) control is a powerful sampling-based strategy for nonlinear autonomous systems. However, its performance is often bottlenecked by the fidelity of nominal dynamics. We propose ICODE-MPPI, a robust…
Given the omnipresence of non-covalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate models for the description of NCIs by an interpolation along…
The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the two-channel roaming reaction H + MgH. Both reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt…
We apply the restricted-path-integral (RPI) theory of non-minimally disturbing continuous measurements for correct description of frictional Brownian motion. The resulting master equation is automatically of the Lindblad form, so that the…
We have obtained the solutions of the multimode quantum Rabi model when all modes have identical frequencies $\omega$, including dark states $|\phi_K\rangle$ with at least $K$ $(K=1,2,3,\ldots)$ photons. Extended to the multiqubit case,…
This work presents a vibrational and electronic state-to-state model for nitrogen plasma implemented within a multi-physics modular computational framework to study non-equilibrium effects in inductively coupled plasma (ICP) discharges.…
We study two models describing the interaction of a two-level system with two quantum field modes. The first one is equivalent to a dissipative two-state system with just two boson fields in the absence of tunneling. The second describes…
The strength of DMRG lies in its treatment of identical sites that are energetically degenerate and spatially similar. However, this becomes a drawback when applied to quantum chemistry calculations for large systems, as entangled orbitals…
Collective spin systems -- spin ensembles coupled to a common reservoir and effectively described by a single macrospin -- play an important role in both atomic and solid-state physics. Their intrinsic nonlinearity gives rise to multiple…
The matrix equations of the random-phase approximation (RPA) are derived for the point-coupling Lagrangian of the relativistic mean-field (RMF) model. Fully consistent RMF plus (quasiparticle) RPA illustrative calculations of the isoscalar…
Magnetic field effects on radical pair reactions arise due to the interplay of coherent electron spin dynamics and spin relaxation effects, a rigorous treatment of which requires the solution of the Liouville-von Neumann equation. However,…
This work theoretically investigates possibilities of using the Stimulated Raman Adiabatic Passage (STIRAP) and its variants to control a coherent superposition of quantum states. We present a generalization of the so-called fractional…
We formulate a quantum mechanical system consisting of a single discrete state coupled to an infinite ladder of equally-spaced states, the coupling between the two being given by a Lorentzian profile. Various limits of this system…
This paper presents an LMI-based design framework for multirate steady-state Kalman filters in systems with sensors operating at different sampling rates. The multirate system is formulated as a periodic time-varying system, where the…
Hybrid quantum systems have been developed with various mechanical, optical and microwave harmonic oscillators. The coupling produces a rich library of interactions including two mode squeezing, swapping interactions, back-action evasion…
We present a new approach based on real time domain Feynman path integrals (RTPI) for electronic structure calculations and quantum dynamics, which includes correlations between particles exactly but within the numerical accuracy. We…