Related papers: Approximate but Accurate Quantum Dynamics from the…
The relativistic approach to electroweak properties of two-particle composite systems developed in previous work is generalized here to the case of nonzero spin. This approach is based on the use of the instant form of relativistic…
The development of various dynamic ansatz-constructing techniques has ushered in a new era, rendering the practical exploitation of Noisy Intermediate-Scale Quantum (NISQ) hardware for molecular simulations increasingly viable. However,…
We derive an exact equation of motion for the reduced density matrices of individual subsystems of quantum many-body systems of any lattice dimension and arbitrary system size. Our projection operator based theory yields a highly efficient…
We propose a novel learning framework using neural mean-field (NMF) dynamics for inference and estimation problems on heterogeneous diffusion networks. Our new framework leverages the Mori-Zwanzig formalism to obtain an exact evolution…
Dynamical observables can often be described by time correlation functions (TCFs). However, efficiently calculating TCFs for complex quantum systems is a significant challenge, which generally requires solving the full dynamics of the…
Using an effective Hamiltonian including the Zeeman and internal interactions, we describe the quantum theory of magnetization dynamics when the spin system evolves non-adiabatically and out of equilibrium. The Lewis-Riesenfeld dynamical…
Based on the collision rules for hard needles we derive a hydrodynamic equation that determines the coupled translational and rotational dynamics of a tagged thin rod in an ensemble of identical rods. Specifically, based on a…
We analyze some solvable models of a quantum mechanical system in interaction with a reservoir when the initial state is not factorized. We apply Nakajima-Zwanzig's projection method by choosing a reference state of the reservoir endowed…
Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
We address the problem of learning an unknown smooth function and its derivatives from noisy pointwise evaluations under the supremum norm. While classical nonparametric regression provides a strong theoretical foundation, traditional…
We introduce a new analytical method for studying the open quantum systems problem of a discrete system weakly coupled to an environment of harmonic oscillators. Our approach is based on a phase space representation of the density matrix…
This paper presents a general framework for constructing reduced models that approximate the Boltzmann equation with arbitrary orders of accuracy in terms of the Knudsen number $\mathit{Kn}$, applicable to general collision models in…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
We investigate the dynamical and steady-state spin response of the nonequilibrium Anderson model to magnetic fields, bias voltage, and temperature using a numerically exact method combining a bold-line quantum Monte Carlo technique with the…
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to…
The generalized quantum master equation (GQME) approach provides a rigorous framework for deriving the exact equation of motion for any subset of electronic reduced density matrix elements (e.g., the diagonal elements). In the context of…
We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochastic…
Recently, we have theoretically proposed and experimentally demonstrated an exact and efficient quantum simulation of photosynthetic light harvesting in nuclear magnetic resonance (NMR), cf. B. X. Wang, \textit{et al.} npj Quantum…
We consider finite-dimensional many-body quantum systems described by time-independent Hamiltonians and Markovian master equations, and present a systematic method for constructing smaller-dimensional, reduced models that exactly reproduce…