相关论文: More accurate and efficient bath spectral densitie…
Quantum embedding theories are playing an increasingly important role in bridging different levels of approximation to the many body Schr\"odinger equation in physics, chemistry and materials science. In this paper, we present a linear…
We present a protocol for the study of the dynamics and thermodynamics of quantum systems strongly coupled to a bath and subject to an external modulation. Our protocol quantifies the evolution of the system-bath composite by expanding the…
The performance of embedding methods is directly tied to the quality of the bath orbitals construction. In this paper, we develop a versatile framework, enabling the investigation of the optimal construction of the orbitals of the bath. As…
Employing a recently developed approach to dynamically emergent quantum thermodynamics, we revisit the thermodynamic behavior of the quantum Otto cycle with a focus on memory effects and strong system-bath couplings. Our investigation is…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Decoherence is a major obstacle to any practical implementation of quantum information processing. One of the leading strategies to reduce decoherence is dynamical decoupling --- the use of an external field to average out the effect of the…
Ultrafast scattering using X-rays or electrons is an emerging method to obtain structure dynamics at the atomic length and time scales. However, directly resolving in real-space atomic motions is inherently limited by the finite detector…
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,…
The vibrational motion of molecules in dissipative environments, such as solvation and protein molecules, is composed of contributions from both intermolecular and intramolecular modes. The existence of these collective modes introduces…
The accurate computational study of wavepacket nuclear dynamics is considered to be a classically intractable problem, particularly with increasing dimensions. Here we present two algorithms that, in conjunction with other methods developed…
Accurate calculations of the spectral density in a strongly correlated quantum many-body system are of fundamental importance to study its dynamics in the linear response regime. Typical examples are the calculation of inclusive and…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Drawing inspiration from the domain of image super-resolution, we view the electron density as a 3D grayscale image and use a convolutional residual network to transform a crude and trivially generated guess of the molecular density into an…
The theory of purified pseudomodes [arXiv:2412.04264 (2024)] was recently developed to provide a numerical tool for the analysis of the properties of a quantum system and the environment it couples to via linear system-bath interactions.…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
We investigate strategies for simulating open quantum systems coupled to dissipative baths by comparing explicit wave function-based discretization [via multi-layer multi-configuration time-dependent Hartree (ML-MCTDH)] and the implicit…
In this paper we firstly obtain two kinds of effective spectral density functions by setting the cut-off frequencies of baths be infinite and finite. Secondly, we investigate the reduced dynamics of open qubits in four kinds of systems…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…
Quantum computing offers the promise of speedups for scientific computations, but its application to reacting flows is hindered by nonlinear source terms, the challenges of time-dependent simulations, and the difficulty of extracting…