scholarly journals Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

2017 ◽  
Vol 13 (10) ◽  
pp. 5019-5027 ◽  
Author(s):  
A. Erba ◽  
J. Baima ◽  
I. Bush ◽  
R. Orlando ◽  
R. Dovesi
2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Peiran Zhang ◽  
Joseph Rufo ◽  
Chuyi Chen ◽  
Jianping Xia ◽  
Zhenhua Tian ◽  
...  

AbstractThe ability to precisely manipulate nano-objects on a large scale can enable the fabrication of materials and devices with tunable optical, electromagnetic, and mechanical properties. However, the dynamic, parallel manipulation of nanoscale colloids and materials remains a significant challenge. Here, we demonstrate acoustoelectronic nanotweezers, which combine the precision and robustness afforded by electronic tweezers with versatility and large-field dynamic control granted by acoustic tweezing techniques, to enable the massively parallel manipulation of sub-100 nm objects with excellent versatility and controllability. Using this approach, we demonstrated the complex patterning of various nanoparticles (e.g., DNAs, exosomes, ~3 nm graphene flakes, ~6 nm quantum dots, ~3.5 nm proteins, and ~1.4 nm dextran), fabricated macroscopic materials with nano-textures, and performed high-resolution, single nanoparticle manipulation. Various nanomanipulation functions, including transportation, concentration, orientation, pattern-overlaying, and sorting, have also been achieved using a simple device configuration. Altogether, acoustoelectronic nanotweezers overcome existing limitations in nano-manipulation and hold great potential for a variety of applications in the fields of electronics, optics, condensed matter physics, metamaterials, and biomedicine.


1997 ◽  
Vol 07 (05) ◽  
pp. 979-988 ◽  
Author(s):  
D. Domínguez ◽  
A. R. Bishop ◽  
N. Grønbech-Jensen

The importance of the mesoscopic bridge between microscopic and mesoscopic descriptions of complex, nonlinear-nonequilibrium extended dynamical systems is illustrated in a condensed matter context through three-dimensional Josephson junction arrays. Large-scale Langevin molecular dynamics is used to study novel transformer and melting effects, emphasizing the central roles of topological excitations (flux vortex lines) in determining mesoscopic patterns and dynamics — through flux line creation, annihilation, interaction and statistical mechanics.


1992 ◽  
Vol 291 ◽  
Author(s):  
Furio Ercolessi ◽  
James B. Adams

ABSTRACTWe propose a new scheme to extract “optimal” interatomic potentials starting from a large number of atomic configurations (and their forces) obtained from first-principles calculations. The method appears to be able to overcome the difficulties encountered by traditional fitting approaches when using rich and complex analytical forms, and constitute a step forward towards large-scale simulations of condensed matter systems with a degree of accuracy comparable to that obtained by ab initio methods. A first exploratory application to aluminum is presented.


1992 ◽  
Vol 03 (03) ◽  
pp. 565-581 ◽  
Author(s):  
K. BINDER

The introduction of vector processors {“supercomputers” with a performance in the range of 109 floating point operations (1 GFLOP) per second} has had an enormous impact on computational condensed matter physics. The possibility of a substantially enhanced performance by massively parallel processors (“teraflop” machines with 1012 floating point operations per second) will allow satisfactory treatment of a large range of important scientific problems which have to a great extent thus far escaped numerical resolution. The present paper describes only a few examples (out of a long list of interesting research problems!) for which the availability of “teraflops” will allow spectacular progress, i.e., the modelling of dense macromolecular systems and metallic alloys by molecular dynamics and Monte Carlo simulations.


2010 ◽  
Vol 43 (4) ◽  
pp. 900-906 ◽  
Author(s):  
Michael Agamalian ◽  
John M. Carpenter ◽  
Wolfgang Treimer

The reflectivity functions calculated by Bonse and Hart for a multi-bounce channel-cut single crystal, following the 90-year-old theories of Darwin and Ewald, exhibit extremely narrow nearly rectangular profiles. This feature provides ultra-high angular resolution and sensitivity for the double-crystal diffractometers now widely used for the observation of large-scale structures in condensed matter. However, the experimental results are several orders of magnitude poorer than the theoretical prediction, the `wings problem'. The reason for this discrepancy has remained unidentified for more than 40 years, creating problems for both theory and practice. A solution to this problem for neutron diffraction in Si channel-cut crystals is presented here. The results enable nearly theoretical functions of multiple reflectivity to be obtained, demonstrate the remarkable precision of the Darwin and Ewald theories in the range of the wings, and give rise to much improved sensitivity for the next generation of Bonse–Hart double-crystal diffractometers.


2021 ◽  
Vol 2122 (1) ◽  
pp. 012001
Author(s):  
Ying Wai Li ◽  
Krishna Chaitanya Pitike ◽  
Markus Eisenbach ◽  
Valentino R. Cooper

Abstract The Oak–Ridge Wang–Landau (OWL) package is an open-source scientific software specialized for large-scale, Monte Carlo simulations for the study of materials properties at finite temperature. In this paper, we discuss the main features and capabilities of OWL, followed by detailed descriptions of building and running the code. The readers will be guided through the usage and functionality of the code with a few hands-on examples. This paper is based on a tutorial on OWL given at the 32nd Center for Simulational Physics Workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics.


2014 ◽  
Vol 1 (1) ◽  
pp. 87-97 ◽  
Author(s):  
Michiaki Arita ◽  
Sergiu Arapan ◽  
David R. Bowler ◽  
Tsuyoshi Miyazaki

2018 ◽  
Vol 118 (16) ◽  
pp. e25622
Author(s):  
Sunghwan Choi ◽  
Woo Youn Kim ◽  
Min Sun Yeom ◽  
Hoon Ryu

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