Results 91 to 100 of about 16,328 (286)

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Complex Langevin equations and Schwinger–Dyson equations

Nuclear Physics B, 2009
Stationary distributions of complex Langevin equations are shown to be the complexified path integral solutions of the Schwinger-Dyson equations of the associated quantum field theory. Specific examples in zero dimensions and on a lattice are given. Relevance to the study of quantum field theory phase space is discussed.
Guralnik, Gerald, Pehlevan, Cengiz
openaire   +2 more sources

Mechanisms of Alkali Ionic Transport in Amorphous Oxyhalides Solid State Conductors

Advanced Energy Materials, EarlyView.
Large‐scale machine learning‐based molecular dynamics simulations are used to investigate isovalent amorphous oxyhalides, revealing a remarkable chemically independent ionic conductivity. A rigorous analysis of alkali residence times across different metal–anion environments identifies divalent anions as key diffusion bottlenecks.
Luca Binci, KyuJung Jun, Bowen Deng, Gerbrand Ceder   +3 more
wiley   +1 more source

Current-induced dynamics in carbon atomic contacts

Beilstein Journal of Nanotechnology, 2011
Background: The effect of electric current on the motion of atoms still poses many questions, and several mechanisms are at play. Recently there has been focus on the importance of the current-induced nonconservative forces (NC) and Berry-phase derived ...
Jing-Tao Lü, Tue Gunst, Per Hedegård, Mads Brandbyge   +3 more
doaj   +1 more source

Langevin equation in terms of conformable differential operators

Analele Stiintifice ale Universitatii Ovidius Constanta: Seria Matematica, 2020
In this paper, we establish sufficient criteria for the existence of solutions for a new kind of nonlinear Langevin equation involving conformable differential operators of different orders and equipped with integral boundary conditions.
Ahmad Bashir, Agarwal Ravi P., Alghanmi Madeaha, Alsaedi Ahmed   +3 more
doaj   +1 more source

Effective action method for the Langevin equation

Physical Review E, 1995
In this paper we present a formulation of the nonlinear stochastic differential equation which allows for systematic approximations. The method is not restricted to the asymptotic, i.e., stationary, regime but can be applied to derive effective equations describing the relaxation of the system from arbitrary initial conditions.
CRISANTI, Andrea, U. MARINI BETTOLO MARCONI   +1 more
openaire   +5 more sources

Conditions for the validity of the quantum Langevin equation

, 2012
From microscopic models, a Langevin equation can, in general, be derived only as an approximation. Two possible conditions to validate this approximation are studied.
Frenkel, Josif, Taylor, J. C.
core   +1 more source

A Kinetic–Energetic Bottleneck of Charge‐Transfer Injection Governs Energy Loss in Organic Solar Cells

Advanced Energy Materials, EarlyView.
Kinetic–energetic projection of time‐resolved photoluminescence reveals that charge‐transfer injection acts as a universal bottleneck in organic solar cells. A physics‐constrained Bayesian framework identifies an emergent effective CT injection rate governing the trade‐off between charge generation and nonradiative energy loss.
Rong Wang, Tobias Osterrieder, Atul Shukla, Christos L. Chochos, Vasilis G. Gregoriou, Yakun He, Hua Tang, Julian Matthias Haffner‐Schirmer, Karen Forberich, Ning Li, Thomas Heumueller, Frédéric Laquai, Jens Hauch, Safa Shoaee, Dieter Neher, Larry Lüer, Christoph J. Brabec   +16 more
wiley   +1 more source

Limitations of Foundation Models in Energy Materials Simulations: A Case Study in Polyanion Sodium Cathode Materials

Advanced Intelligent Discovery, EarlyView.
Several simulation techniques are used to explore static and dynamic behavior in polyanion sodium cathode materials. The study reveals that universal machine learning interatomic potentials (MLIPs) struggle with system‐specific chemistry, emphasizing the need for tailored datasets.
Martin Hoffmann Petersen, Chiku Parida, Jonas Busk, Jin Hyun Chang, Arghya Bhowmik, Juan Maria Garcia Lastra   +5 more
wiley   +1 more source

On a Class of Non-Markovian Langevin Equations

Open Systems & Information Dynamics, 2013
This paper proposes a generalized Langevin's equation for a small classical mechanical system embedded in a reservoir. The interaction of the main system with the reservoir is given by a Gaussian transform as introduced in our previous paper [8]. Thus, a first result proves the existence of a strong solution to this equation in the space where the ...
Carlos Lizama, Rolando Rebolledo
openaire   +7 more sources