We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev algorithm. The dynamics can be performed via Python API with a wide range of quantum mechanical (QM) and machine learning (ML) methods, including ab initio QM (CASSCF and ADC(2)), semiempirical QM methods (e.g., AM1, PM3, OMx, and ODMx), and many types of ML potentials (e.g., KREG, ANI, and MACE). Combinations of QM and ML methods can also be used. While the user can build their own combinations, we provide AIQM1, which is based on Δ-learning and can be used out-of-the-box. We showcase how AIQM1 reproduces the isomerization quantum yield of trans-azobenzene at a low cost. We provide example scripts that, in dozens of lines, enable the user to obtain the final population plots by simply providing the initial geometry of a molecule. Thus, those scripts perform geometry optimization, normal mode calculations, initial condition sampling, parallel trajectories propagation, population analysis, and final result plotting. Given the capabilities of MLatom to be used for training different ML models, this ecosystem can be seamlessly integrated into the protocols building ML models for nonadiabatic dynamics. In the future, a deeper and more efficient integration of MLatom with Newton-X will enable a vast range of functionalities for surface hopping dynamics, such as fewest-switches surface hopping, to facilitate similar workflows via the Python API.

MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods.

Abstract Running speed degradation of insect-scale (less than 5 cm) legged microrobots after carrying payloads has become a bottleneck for microrobots to achieve high untethered locomotion performance. In this work, we present a 2-cm legged microrobot (BHMbot, BeiHang Microrobot) with ultrafast untethered running speeds, which is facilitated by the complementary combination of bouncing length and bouncing frequency in the microrobot’s running gait. The untethered BHMbot (2-cm-long, 1760 mg) can achieve a running speed of 17.5 BL s −1 and a turning centripetal acceleration of 65.4 BL s −2 at a Cost of Transport of 303.7 and a power consumption of 1.77 W. By controlling its two front legs independently, the BHMbot demonstrates various locomotion trajectories including circles, rectangles, letters and irregular paths across obstacles through a wireless control module. Such advancements enable the BHMbot to carry out application attempts including sound signal detection, locomotion inside a turbofan engine and transportation via a quadrotor. 

A wireless controlled robotic insect with ultrafast untethered running speeds

Interfacing perovskites with two-dimensional materials such as metal-organic frameworks (MOFs) for improved stability and electron or hole extraction has emerged as a promising path forward for the generation of highly efficient and stable solar cells. In this work, we examine the structural properties and excitation dynamics of two MOF-perovskite systems: UMCM309-a@MAPbI3 and ZrL3@MAPbI3. We find that precise band alignment and electronegativity of the MOF-linkers are necessary to facilitate the capture of excited charge carriers. Furthermore, we demonstrate that intraband relaxation of hot electrons to the MOF subsystem results in optically disallowed transitions across the band gap, suppressing radiative recombination. Furthermore, we elucidate the key mechanisms associated with improved structural stability afforded to the perovskites by the two-dimensional MOFs, highlighting the necessity of broad surface coverage and strong MOF-perovskite interaction.

Charge Carrier Dynamics at the Interface of 2D Metal-Organic Frameworks and Hybrid Perovskites for Solar Energy Harvesting.

In this work, we report our implementation of several independent-trajectory mixed-quantum-classical (ITMQC) nonadiabatic dynamics methods based on exact factorization (XF) in the Libra package for nonadiabatic and excited-state dynamics. Namely, the exact factorization surface hopping (SHXF), mixed quantum-classical dynamics (MQCXF), and mean-field (MFXF) are introduced. Performance of these methods is compared to that of several traditional surface hopping schemes, such as the fewest-switches surface hopping (FSSH), branching-corrected surface hopping (BCSH), and the simplified decay of mixing (SDM), as well as conventional Ehrenfest (mean-field, MF) method. Based on a comprehensive set of 1D model Hamiltonians, we find the ranking SHXF ≈ MQCXF > BCSH > SDM > FSSH ≫ MF, with the BCSH sometimes outperforming the XF methods in terms of describing coherences. Although the MFXF method can yield reasonable populations and coherences for some cases, it does not conserve the total energy and is therefore not recommended. We also find that the branching correction for auxiliary trajectories is important for the XF methods to yield accurate populations and coherences. However, the branching correction can worsen the quality of the energy conservation in the MQCXF. Finally, we find that using the time-dependent Gaussian width approximation used in the XF methods for computing decoherence correction can improve the quality of energy conservation in the MQCXF dynamics. The parameter-free scheme of Subotnik for computing the Gaussian widths is found to deliver the best performance in situations where such widths are not known a priori. 

Nonadiabatic Dynamics with Exact Factorization: Implementation and Assessment

Abstract In this work, we report the development and assessment of the nonadiabatic molecular dynamics approach with the electronic structure calculations based on the linearly scaling subsystem density functional method. The approach is implemented in an open-source eQE/Libra software specially designed for nonadiabatic dynamics simulations in extended systems. As proof of the applicability of this method to large condensed-matter systems, we examine the dynamics of nonradiative relaxation of excess excitation energy in pentacene crystals with the simulation supercells containing more than 600 atoms. We find that increased structural disorder observed in larger supercell models induces larger nonadiabatic couplings of electronic states and accelerates the relaxation dynamics of excited states. We conduct a comparative analysis of several quantum-classical trajectory surface hopping schemes, including two new methods proposed in this work (revised decoherence-induced surface hopping and instantaneous decoherence at frustrated hops). Most of the tested schemes suggest fast energy relaxation occurring with the timescales in the 0.7 – 2.0 ps range, but they significantly overestimate the ground state recovery rates. Only the modified simplified decay of mixing approach yields a notably slower relaxation timescales of 8 – 14 ps, with a significantly inhibited ground state recovery. 

Nonadiabatic Molecular Dynamics with Subsystem Density Functional Theory: Application to Crystalline Pentacene

It is still challenging to achieve agility and trajectory control for untethered soft robots on an insect scale given their low mechanical impedance and compact structures. In this study, fast translational movements and swift turning motions are demonstrated on a power autonomous soft robot with a piezoelectric-thin-film-actuated body and electrostatic turning footpads. A high relative running speed of 2.5 body length per second compared with existing untethered robots is realized on a 24-mm-long untethered prototype integrated with power source, control, and wireless communication modules. An arc-shaped leg structure is adopted to self-regulate the frication forces on different footpads during turning by an inclination-induced redistribution of the payload gravity on legs and footpads. The trajectory maneuverability is demonstrated by navigating a 380 mg robot prototype with an 1810 mg payload to pass through a 58-cm-long S-shaped path with wireless control in 43.4 s. Due to the flexibility of the all-polymer body structure, the robustness of the untethered robot to large strain is demonstrated when compressed by 91 times the weight of the robot. A maximum travel distance of 58.6 m is achieved for the robot equipped with a 40 mA·h lithium battery, corresponding to the cost of transport of 261. This work provides a feasible solution to achieve high agility and advance the practicability of untethered soft robots on an insect scale.

Power Autonomy and Agility Control of an Untethered Insect-Scale Soft Robot.

<h2>Abstract</h2> Libra is a versatile open-source software that implements a multitude of community-developed methods and computational workflows for nonadiabatic and quantum dynamics calculations, such as trajectory surface hopping or Ehrenfest dynamics, discrete variable representation or trajectory-guided wavepacket propagation schemes, and more. Through interfaces with electronic structure codes for excited state calculations, Libra enables modeling quantum nonadiabatic processes in extended atomistic systems. Libra can be used as a framework for systematic assessment of various nonadiabatic dynamics methods, a methodology prototyping library, and a fully-fledged suite for applied materials research. In this paper, we briefly overview the Libra package and its impact. 

Libra: A modular software library for quantum nonadiabatic dynamics

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Xiang Sun

Author Tools

Chat about Author

Papers

Power Autonomy and Agility Control of an Untethered Insect-Scale Soft Robot.

Libra: A modular software library for quantum nonadiabatic dynamics