TorchFF: A high-performance GPU-accelerated differentiable force field library [0.03%]
TorchFF：一种高性能的加速GPU可微分分子力场库
Yingze Wang,Aalim S Abdullah,Rohith Srinivaas Mohanakrishnan et al.
Yingze Wang et al.
Molecular dynamics (MD) and the development of next-generation force fields increasingly rely on automatic differentiation for efficient simulated property prediction and parameter optimization. However, standard FFs and machine learning fr...
Subharthi Das,Ramanand S Yadav,Rumela Adhikary et al.
Subharthi Das et al.
Active polymers represent a distinct class of non-equilibrium systems whose structure and movement are strongly influenced by the nature of activity and environmental complexity. In this work, we present a comparative study of an Active Bro...
Leah Anderson,David S Dean
Leah Anderson
We study a simple model for a particle that is active due to repulsive self-phoresis and that has been proposed to model symmetric camphor grains. The particle generates a concentration field through the continuous emission of a chemical su...
Limits of the non-linear generalized Langevin equation: Cross-correlations, irreversibility, and desynchronization [0.03%]
非线性广义兰格VIN方程的局限性：交叉关联、不可逆性和去同步化
Bernd Jung,Gerhard Jung
Bernd Jung
The generalized Langevin equation (GLE) is widely used to model complex soft-matter systems, including biomolecular dynamics, by incorporating memory effects and colored noise into coarse-grained descriptions. However, recent results sugges...
Impact of currents on non-equilibrium coexistence in chemically driven mixtures [0.03%]
流动对化学驱动力的混合物中非平衡共存的影响
Ellen Meyberg,Joshua F Robinson,Thomas Speck
Ellen Meyberg
Virtually every biological function emerges through the organization of molecules in time and space. Consequently, a major challenge in statistical physics is to uncover the universal principles governing macromolecular self-organization wi...
paces: Parallelized application of co-evolving subspaces. A method for computing quantum dynamics on GPUs [0.03%]
基于GPU计算的量子动力学的并行协同子空间演化方法
R Kevin Kessing
R Kevin Kessing
An efficient method of solving the time-dependent Schrödinger equation for pure states is described: At each time step, a restricted subspace of the total Hilbert space is systematically and naturally constructed via the image of repeated ...
Coherent dynamics of the spin-boson model in the ultra-strong coupling regime [0.03%]
超强耦合情况下的自旋- boson模型的相干动力学
Nirmalendu Acharyya,Martin Richter,Benjamin P Fingerhut
Nirmalendu Acharyya
Quantum mechanics describes the unitary time evolution of closed systems. In practice, every quantum system interacts with the environment, leading to an irreversible loss of coherence. The spin-boson model (SBM) is central to the understan...
Identification of the glass transition temperature Tg via selective dynamical slowing in bulk polymer melts using unsupervised machine learning [0.03%]
基于无监督机器学习在聚合物熔体中通过动力学选择性弛缓识别玻璃化温度Tg
Atreyee Banerjee,Hsiao-Ping Hsu,Scott T Milner et al.
Atreyee Banerjee et al.
Determining the glass transition temperature Tg in materials science in general and for amorphous polymer systems in particular is a delicate matter due to the uncertainty in the definition of Tg and the complexity of the glass transition p...
Mario Barbatti,Sara Bonella,Basile F E Curchod et al.
Mario Barbatti et al.
Minimizing propagated density errors of atomic core-electron for simultaneously accurate bandgaps and lattice constants in closed-shell copper semiconductors [0.03%]
闭壳层铜半导体材料的准确能隙和晶格常数计算中的原子核心电子密度传播误差分析
Kuiyu Ye,Haitao Liu,Yuanchang Li et al.
Kuiyu Ye et al.
Density functional theory struggles to accurately determine the electron density of atoms, whose error is inevitably encoded into the pseudopotential and propagated into solid-state calculations. However, little is known about how this affe...