相关论文: More accurate and efficient bath spectral densitie…
We introduce a compact simulation framework for modeling open quantum systems coupled to structured, memory-retaining baths using QuTiP. Our method models the bath as a finite set of layered qubits with adjustable connections, interpreted…
Strong coupling between a system and its environment leads to the emergence of non-Markovian dynamics, which cannot be described by a time-local master equation. One way to capture such dynamics is to use numerical real-time path integrals,…
Particle physics simulations are the cornerstone of nuclear engineering applications. Among them radiotherapy (RT) is crucial for society, with 50% of cancer patients receiving radiation treatments. For the most precise targeting of tumors,…
Recent advances in numerically exact quantum dynamics methods have brought the dream of accurately modeling the dynamics of chemically complex open systems within reach. Path-integral-based methods, hierarchical equations of motion (HEOM)…
We present a novel scheme for modelling quantum plasmas in the warm dense matter (WDM) regime via a hybrid smoothed particle hydrodynamic - molecular dynamic treatment, here referred to as 'Bohm SPH'. This treatment is founded upon Bohm's…
Large high-dimensional datasets are becoming more and more popular in an increasing number of research areas. Processing the high dimensional data incurs a high computational cost and is inherently inefficient since many of the values that…
We present an efficient strategy for controlling a vast range of non-integrable quantum many body one-dimensional systems that can be merged with state-of-the-art tensor network simulation methods like the density Matrix Renormalization…
We introduce sbml4md, a newly developed algorithm implemented as a software package to extract parameters of multimode anharmonic Brownian (MAB) models from molecular dynamics (MD) trajectories for simulating nonlinear vibrational spectra…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Super-resolution microscopy has revolutionized the fields of chemistry and biology by resolving features at the molecular level. Such techniques can be either "stochastic," gaining resolution through precise localization of point source…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
We present the Reduced Operator Approximation: a simple, physically transparent and computationally efficient method of modelling open quantum systems. It employs the Heisenberg picture of the quantum dynamics, which allows us to focus on…
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…
A full understanding of open quantum systems requires the characterization of both system and environmental properties. However, the complexity of the environmental statistics in the presence of strong system-bath hybridization and long…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
An open quantum system refers to a system that is further coupled to a bath system consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is typically modeled by an infinite number of harmonic…
In characterization of quantum systems, adapting measurement settings based on data while it is collected can generally outperform in efficiency conventional measurements that are carried out independently of data. The existing methods for…
We demonstrate how the dissipative interaction between a superconducting qubit and a microwave photonic crystal can be used for quantum bath engineering. The photonic crystal is created with a step-impedance transmission line which…