Related papers: Approximate but accurate quantum dynamics from the…
We present a review of our recent work in extending the successful dynamical mean-field theory from the equilibrium case to nonequilibrium cases. In particular, we focus on the problem of turning on a spatially uniform, but possibly time…
The method of moments is developed and employed to analyze the equilibrium correlation functions of the magnetization of ferromagnetic nanoparticles in the case of inertial magnetization dynamics. The method is based on the Taylor series…
We introduce a combinatorial version Mori-Zwanzig theory and develop from it a family of self-consistent evolution equations for the correlation function or Green's function of interactive many-body systems. The core idea is to use an…
The formalism of the generalized quantum master equation (GQME) is an effective tool to simultaneously increase the accuracy and the efficiency of quasiclassical trajectory methods in the simulation of nonadiabatic quantum dynamics. The…
The Mori-Zwanzig projection operator formalism is a powerful method for the derivation of mesoscopic and macroscopic theories based on known microscopic equations of motion. It has applications in a large number of areas including fluid…
A method for deriving quantum kinetic equations with initial correlations is developed on the basis of the nonequilibrium Green's function formalism. The method is applicable to a wide range of correlated initial states described by…
We derive a semi-analytical form for the Wigner transform for the canonical density operator of a discrete system coupled to a harmonic bath based on the path integral expansion of the Boltzmann factor. The introduction of this simple and…
We investigate detailed balance for a quantum system interacting with thermal radiation within mixed quantum-classical theory. For a two-level system coupled to classical radiation fields, three semiclassical methods are benchmarked: (1)…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
Kinetic equations governing time evolution of positions and momenta of atoms in extended systems are derived using quantum-classical ensembles within the Non-Equilibrium Statistical Operator Method (NESOM). Ions are treated classically,…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
We relate the memory kernel in the Nakajima-Zwanzig-Mori time-convolution approach to the reduced system propagator which is often used to obtain the kernel in the Tokuyama-Mori time-convolutionless approach. The connection provides a…
We simulate the dynamical spin structure factor (DSSF) $\mathcal{S}({q},\omega)$ of the spin-1/2 Heisenberg antiferromagnetic chain using classical simulations. By employing Landau-Lifshitz Dynamics, we emulate quantum correlations through…
We propose efficient measurement procedures for the self-energy and vertex function of the Anderson impurity model within the hybridization expansion continuous-time quantum Monte Carlo algorithm. The method is based on the measurement of…
Studies of the dynamics of a quantum system coupled to baths are typically performed by utilizing the Nakajima-Zwanzig memory kernel (${\mathcal{K}}$) or the influence functions ($\mathbf{{I}}$), especially when the dynamics exhibit memory…
The dynamical properties of nuclei, carried by the concept of phonon quasiparticles (QP), are central to the field of condensed matter. While the harmonic approximation can reproduce a number of properties observed in real crystals, the…
We define an ensemble of projection operators, each of which has an exact associated Nakajima-Zwanzig master equation for quantum open system evolution. A mean field approximation for the memory kernels is introduced that yields, for an…