Results 61 to 70 of about 379,294 (295)

Coherent Control of Nitrogen Nuclear Spins via the VB−${\rm V}_B^-$‐Center in Hexagonal Boron Nitride

Advanced Functional Materials, EarlyView.
This study demonstrates coherent control of 15N nuclear spins coupled to VB−${\text{V}}_{\text{B}}^{-}$ centers in isotope‐enriched hexagonal boron nitride. Selective addressing via spin‐state mixing enables Rabi driving, quantum gates, and coherence times exceeding 10 μs$\umu{\rm s}$.
Adalbert Tibiássy, Charlie J. Patrickson, Thomas Poirier, James H. Edgar, Bruno Lopez‐Rodriguez, Viktor Ivády, Isaac J. Luxmoore   +6 more
wiley   +1 more source

High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy

npj Computational Materials
Molecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-used in various disciplines. In the past decades, nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing ...
Pinghui Mo, Yujia Zhang, Zhuoying Zhao, Hanhan Sun, Junhua Li, Dawei Guan, Xi Ding, Xin Zhang, Bo Chen, Mengchao Shi, Duo Zhang, Denghui Lu, Yinan Wang, Jianxing Huang, Fei Liu, Xinyu Li, Mohan Chen, Jun Cheng, Bin Liang, Weinan E, Jiayu Dai, Linfeng Zhang, Han Wang, Jie Liu   +23 more
doaj   +1 more source

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

Advanced Functional Materials, EarlyView.
Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley   +1 more source

Torsional anharmonicity in the conformational thermodynamics of flexible molecules [PDF]

, 2005
We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation.
Clary, David C., Miller, Thomas F., III
core  

Accurateab InitioSpin Densities

Journal of Chemical Theory and Computation, 2012
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as basic quantity for the ...
Boguslawski, Katharina, Marti, Konrad, Legeza, Örs, Reiher, Markus   +3 more
openaire   +4 more sources

Stacking‐Engineered Magnonic Topology and Transport in Honeycomb Homobilayers

Advanced Functional Materials, EarlyView.
ABSTRACT Topological magnons have emerged as a promising platform for dissipationless bosonic transport. However, a straightforward and effective strategy to engineer such topological states in real materials has yet to be fully realized. Here, a general scheme for controlling magnonic topological states via stacking engineering in van der Waals ...
Xiaoran Feng, Yingxi Bai, Bo Yuan, Ying Dai, Baibiao Huang, Chengwang Niu, Xiaotian Wang   +6 more
wiley   +1 more source

High Entropy Wide‐Bandgap Borates with Broadband Luminescence and Large Nonlinear Optical properties

Advanced Functional Materials, EarlyView.
High‐entropy rare‐earth borates exhibit excellent nonlinear optical and broadband luminescence properties arising from multi‐component doping, chemical disorder, increased configurational entropy, and increased lattice and electronic anharmonicity. This formulation enabled us to obtain a large, environmentally stable single crystal with 3X higher laser‐
Saugata Sarker, Yu Wang, Yongwen Sun, Caeli Benyacko, Saeed S.I. Almishal, Tao Zhou, Zhiyu Zhang, Jadupati Nag, Himirkanti Sarkar, Jeffrey Shallenberger, Hemant Yennawar, Yang Yang, Jon‐Paul Maria, Zhiqiang Mao, Venkatraman Gopalan   +14 more
wiley   +1 more source

Strongly Correlated Cerium Systems: Non-Kondo Mechanism for Moment Collapse [PDF]

, 2000
We present an ab initio based method which gives clear insight into the interplay between the hybridization, the coulomb exchange, and the crystal-field interactions, as the degree of 4f localization is varied across a series of strongly correlated ...
A. Dönni, B. R. Cooper, B. R. Cooper, B. R. Cooper, Bernard R. Cooper, D. L. Price, D. Price, Eric M. Collins, F. Hulliger, H. R. Ott, J. M. Wills, J. Rossat-Mignod, J. Rossat-Mignod, J. Rossat-Mignod, K. R. Lea, K. Yamada, M. S. Brooks, N. Kioussis, N. Môri, Nicholas Kioussis, P. Santini, Q. G. Sheng, Q. G. Sheng, R. J. Birgeneau, S. Doniach, Say Peng Lim, Y. Okayama   +26 more
core   +3 more sources

2D Magnetic and Topological Quantum Materials and Devices for Ultralow Power Spintronics

Advanced Functional Materials, EarlyView.
2D magnets and topological quantum materials enable ultralow‐power spintronics by combining robust magnetic order with symmetry‐protected, Berry‐curvature‐driven transport. Fundamentals of 2D anisotropy and spin‐orbit‐coupling induced band inversion are linked to scalable growth and vdW stacking.
Brahmdutta Dixit, Yifei Yang, Shawn Li, Yu‐Chia Chen, Qi Jia, Jian‐Ping Wang   +5 more
wiley   +1 more source

High-Resolution Photoelectron Spectroscopy and ab initio Quantum Chemistry

CHIMIA, 2004
The resolution that can be achieved by photoelectron spectroscopy has been continually improved over the past 50 years and is now sufficiently high for the rovibronic energy level structure of polyatomic molecular cations to be measured accurately ...
Stefan Willitsch, Andrea Wüest, Frédéric Merkt   +2 more
doaj   +1 more source