Recent content by thuong

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    Graduate Understanding Dangling Bonds and Hydrogenation of Surfaces

    Hi Sara, Could you pls tell me the papers you have read...? Bests,
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    Graduate Hartree-Fock vs density of charge

    Thanks
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    Graduate Why does density functional theory not describe van der Waals interactions?

    Thank you very much!
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    Graduate Why does density functional theory not describe van der Waals interactions?

    Hi everybody, Can you tell me, in general, why Density Functional Theory does not describe the Van de Waals interaction? Many thanks,
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    Graduate Deriving equation to describe lattice vibrations of a one dimensional crystal

    We can derive the fomula V(r) = V(a) + (1/2)(d^2V/dr^2)(r-a)^2 + ... as follow: We write V(r) = V(r - a + a) where a is the equilibrium position of a particle. We assume that the displacement of the particle with respect to the equilibrium position is very small, so we can expand...
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    Graduate Biased nanoelectronic device simulation

    Time-dependent DFT can describe quantum transport in some molecular devices. For traditional FET, my last post can be the answer, in this case, DFT is very tough!
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    Graduate Biased nanoelectronic device simulation

    Hi, This might help http://www.koders.com/ However, you can write a simple code by solving Possion and Schrödinger equations self-consistently. Bests,
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    Graduate Hartree-Fock vs density of charge

    Hi all, If density of electron is high, Hartree-Fock approximation will work well under what conditions? What if the density is low? Thanks
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