Related papers: Generalized Discrete Truncated Wigner Approximatio…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Trajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-standing problem of these methods is their lack of detailed…
Classical discriminant analysis assumes identically distributed training data, yet in many applications observations are collected over time and the class-conditional distributions drift. This population drift renders stationary classifiers…
We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…
Classical molecular dynamics (MD) is a well established and powerful tool in various fields of science, e.g. chemistry, plasma physics, cluster physics and condensed matter physics. Objects of investigation are few-body systems and…
Existing quantum discrete adiabatic approaches are hindered by circuit depth that increases linearly with the number of evolution steps, a significant challenge for current quantum hardware with limited coherence times. To address this, we…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
We present analytical solutions to three qubits and a single-mode cavity coupling system beyond the rotating-wave approximation (RWA). The zero-th order approximation gives correct solutions when the qubits are far detuned from the cavity.…
Time series averaging in dynamic time warping (DTW) spaces has been successfully applied to improve pattern recognition systems. This article proposes and analyzes subgradient methods for the problem of finding a sample mean in DTW spaces.…
A direct comparison of quantum and classical dynamical systems can be accomplished through the use of distribution functions. This is useful for both fundamental investigations such as the nature of the quantum-classical transition as well…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
Understanding the electron dynamics and transport in metallic and semiconductor nanostructures -- such as metallic nanoparticles, thin films, quantum wells and quantum dots -- represents a considerable challenge for today's condensed matter…
Dynamics of neutral atoms in nonuniform magnetic fields, typical of quadrupole magnetic traps, is considered by applying an accurate method for solving nonlinear systems of differential equations. This method is more general than the…
We investigate dynamics arising after an interaction quench in the quantum sine-Gordon model for a one-dimensional system initially prepared in a spatially inhomogeneous domain wall state. We study the time-evolution of the density, current…
Quantum states can be described equivalently by density matrices, Wigner functions or quantum tomograms. We analyze the accuracy and performance of three related semiclassical approaches to quantum dynamics, in particular with respect to…
Although highly successful, the truncated Wigner approximation (TWA) leaves out many-body quantum interference between mean-field Gross-Pitaevskii solutions as well as other quantum effects, and is therefore essentially classical. Turned…
We have developed a numerical differentiation scheme which eliminates evaluation of overlap determinants in calculating the time-derivative non-adiabatic couplings (TDNACs). Evaluation of these determinants was the bottleneck in previous…
Phase-space representations are a family of methods for dynamics of both bosonic and fermionic systems, that work by mapping the system's density matrix to a quasi-probability density and the Liouville-von Neumann equation of the…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…