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Computation, Volume 6, Issue 2

June 2018 - 13 articles

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Review

29 Citations

10,963 Views

19 Pages

Kohn Anomaly and Phase Stability in Group VB Transition Metals

Alexander Landa,
Per Söderlind,
Ivan I. Naumov,
John E. Klepeis and
Levente Vitos

Computation2018, 6(2), 29;https://doi.org/10.3390/computation6020029

26 March 2018

In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately...

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Article

15 Citations

7,351 Views

18 Pages

LES and Wind Tunnel Test of Flow around Two Tall Buildings in Staggered Arrangement

Gongbo Zu and
Kit Ming Lam

Computation2018, 6(2), 28;https://doi.org/10.3390/computation6020028

23 March 2018

Wind flow structures and their consequent wind loads on two high-rise buildings in staggered arrangement are investigated by Large Eddy Simulation (LES). Synchronized pressure and flow field measurements by particle image velocimetry (PIV) are conduc...

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Article

3 Citations

5,571 Views

14 Pages

Testing Convergence of Different Free-Energy Methods in a Simple Analytical System with Hidden Barriers

S. Alexis Paz and
Cameron F. Abrams

Computation2018, 6(2), 27;https://doi.org/10.3390/computation6020027

21 March 2018

In this work, we study the influence of hidden barriers on the convergence behavior of three free-energy calculation methods: well-tempered metadynamics (WTMD), adaptive-biasing forces (ABF), and on-the-fly parameterization (OTFP). We construct a sim...

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