Related papers: Transition Path Theory from Biased Simulations
The core of this thesis is the path-integral formulation of quantum field theory and its ability to describe strongly-coupled quantum many-body systems of finite size. Collective behaviors can be efficiently described in such systems…
The Quantum Trajectories Method (QTM) is one of {the} frequently used methods for studying open quantum systems. { The main idea of this method is {the} evolution of wave functions which {describe the system (as functions of time). Then,}…
The problem of studying rare events is central to many areas of computer simulations. In a recent paper [Kang, P., et al., Nat. Comput. Sci. 4, 451-460, 2024], we have shown that a powerful way of solving this problem passes through the…
In the foreseeable future, toolchains for quantum computing should offer automatic means of transforming a high level problem formulation down to a hardware executable form. Thereby, it is crucial to find (multiple) transformation paths…
The optimal transport (OT) map offers the most economical way to transfer one probability measure distribution to another. Classical OT theory does not involve a discussion of preserving topological connections and orientations in…
We investigate quantum phase transitions (QPTs) in spin chain systems characterized by local Hamiltonians with matrix product ground states. We show how to theoretically engineer such QPT points between states with predetermined properties.…
Background: Path integrals are a powerful tool for solving problems in quantum theory that are not amenable to a treatment by perturbation theory. Most path integral computations require an analytic continuation to imaginary time. While…
Quantum phase transitions (QPTs) in the spin-boson model with/without the rotating-wave approximation (RWA) are systematically investigated through variational calculations using a sub-Ohmic bath with high spectral density. Four cases…
We bring a control perspective to the problem of identifying paths of measures for sampling via dynamic measure transport (DMT). We highlight the fact that commonly used paths may be poor choices for DMT and connect existing methods for…
We investigate the sampling efficiency for the simulations of quantum many-body systems at finite temperatures when initial sampling states are generated by applying Trotter gates to random phase product states (RPPSs). We restrict the…
The rate of escape of an ideal bead-spring polymer in a symmetric double-well potential is calculated using transition state theory (TST) and the results compared with direct dynamical simulations. The minimum energy path of the transitions…
Quantum process tomography (QPT) is a fundamental tool for fully characterizing quantum systems. It relies on querying a set of quantum states as input to the quantum process. Previous QPT methods typically employ a straightforward strategy…
The efficiency of path sampling simulations can be improved considerably using the approach of path swapping. For this purpose, we have devised a new algorithmic procedure based on the transition interface sampling technique. In the same…
Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio…
Self-similar approximation theory is shown to be a powerful tool for describing phase transitions in quantum field theory. Self-similar approximants present the extrapolation of asymptotic series in powers of small variables to the…
The study by Jung et al. (Jung H, Covino R, Arjun A, et al., Nat Comput Sci. 3:334-345 (2023)) introduced Artificial Intelligence for Molecular Mechanism Discovery (AIMMD), a novel sampling algorithm that integrates machine learning to…
Dynamical phase transitions (DPTs) are signaled by the non-analytical time evolution of the dynamical free energy after quenching some global parameters in quantum systems. The dynamical free energy is calculated from the overlap between…
Thermodynamic conventions suffer from describing dynamical distinctions, especially when the structural and energetic changes induced by localized rare events are insignificant. By using the ensemble theory in the trajectory space, we…
The transition interface sampling (TIS) technique allows to overcome large free energy barriers within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial…
A conventional quantum phase transition (QPT) can be accessed by varying a real parameter at absolute zero temperature. Motivated by the discovery of the pseudo-Hermiticity of non-Hermitian systems, we explore the QPT in non-Hermitian…