Results 61 to 70 of about 926,631 (217)

Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials

Advanced Engineering Materials, EarlyView.
This article explores how machine learning (ML) revolutionizes the study and design of disordered materials by uncovering hidden patterns, predicting properties, and optimizing multiscale structures. It highlights key advancements, including generative models, graph neural networks, and hybrid ML‐physics methods, addressing challenges like data ...
Hamidreza Yazdani Sarvestani, Surabhi Nadigotti, Erfan Fatehi, Derek Aranguren van Egmond, Behnam Ashrafi   +4 more
wiley   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Quantum Monte Carlo calculated potential energy curve for the helium dimer [PDF]

, 2010
We report results of both Diffusion Quantum Monte Carlo(DMC) method and Reptation Quantum Monte Carlo(RMC) method on the potential energy curve of the helium dimer. We show that it is possible to obtain a highly accurate description of the helium dimer. An improved stochastic reconfiguration technique is employed to optimize the many-body wave function,
arxiv   +1 more source

Framework for solvation in quantum Monte Carlo [PDF]

Physical Review B, 2012
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires neither thermodynamic sampling nor explicit solvent electrons.
Kendra Letchworth-Weaver, Kathleen A. Schwarz, Richard G. Hennig, Ravishankar Sundararaman, Tomas Arias   +4 more
openaire   +3 more sources

Breakdown of the Migdal-Eliashberg theory: A determinant quantum Monte Carlo study [PDF]

, 2017
The superconducting (SC) and charge-density-wave (CDW) susceptibilities of the two dimensional Holstein model are computed using determinant quantum Monte Carlo (DQMC), and compared with results computed using the Migdal-Eliashberg (ME) approach.
I. Esterlis, B. Nosarzewski, E. Huang, B. Moritz, T. Devereaux, D. Scalapino, S. Kivelson   +6 more
semanticscholar   +1 more source

Self‐organized Criticality in Neuromorphic Nanowire Networks With Tunable and Local Dynamics

Advanced Functional Materials, EarlyView.
Memristive nanowire networks (NWNs) are shown to be electrically tunable to a critical state where specific local dynamics evaluated by multiterminal characterization are exploited as feature selection in nonlinear transformation (NLT) tasks.
Fabio Michieletti, Davide Pilati, Gianluca Milano, Carlo Ricciardi   +3 more
wiley   +1 more source

Iterative Monte Carlo for quantum dynamics [PDF]

The Journal of Chemical Physics, 2008
We present a fully quantum mechanical methodology for calculating complex-time correlation functions by evaluating the discretized path integral expression iteratively on a grid selected by a Monte Carlo procedure. Both the grid points and the summations performed in each iteration utilize importance sampling, leading to favorable scaling with the ...
Vikram Jadhao, Nancy Makri
openaire   +3 more sources

Carbon Nanotube 3D Integrated Circuits: From Design to Applications

Advanced Functional Materials, EarlyView.
As Moore's law approaches its physical limits, carbon nanotube (CNT) 3D integrated circuits (ICs) emerge as a promising alternative due to the miniaturization, high mobility, and low power consumption. CNT 3D ICs in optoelectronics, memory, and monolithic ICs are reviewed while addressing challenges in fabrication, design, and integration.
Han‐Yang Liu, Yun Sun, Dong‐Ming Sun, Hui‐Ming Cheng   +3 more
wiley   +1 more source

Comment on "Projective Quantum Monte Carlo Method for the Anderson Impurity Model and its Application to Dynamical Mean Field Theory" [PDF]

Phys. Rev. Lett. 96, 139701 (2006), 2005
A comment about importance of Anderson's orthogonality catastrophe for projective Quantum Monte Carlo methods.
arxiv   +1 more source

Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions.

Journal of Chemical Physics, 2018
We propose to accelerate convergence toward full configuration interaction (FCI) energetics by using the coupled-cluster approach, in which singly and doubly excited clusters, needed to determine the energy, are iterated in the presence of their three ...
J. E. Deustua, I. Magoulas, Jun Shen, P. Piecuch   +3 more
semanticscholar   +1 more source