Critical Need for a National Initiative in Low Temperature Plasma Research

Autor: Efthimion, Philip, Kaganovich, Igor, Raitses, Yevgeny, Keidar, M., Lee, Hyo-Chang, Shneider, Mikhail, Car, R.

In the white paper we describe a national program in Low Temperature Plasma (LTP). The program should take advantage of the research opportunities of 3 rapidly growing areas (nanomaterial plasma synthesis, plasma medicine, microelectronics). The main

Externí odkaz: http://arxiv.org/abs/2007.09199

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Autor: Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, m., Dabo, I., Corso, A. Dal, Fabris, S., Fratesi, G., de Gironcoli, S., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A. P., Smogunov, A., Umari, P., Wentzcovitch, R. M.

Publikováno v: J. Phys.: Condens. Matter 21, 395502 (2009)

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).

Externí odkaz: http://arxiv.org/abs/0906.2569

First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic system

Autor: Giannozzi, P., De Angelis, F., Car, R.

Publikováno v: J. Chem. Phys. 120, 5903-5915 (2004)

We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for parallelization t

Externí odkaz: http://arxiv.org/abs/cond-mat/0311507

Report on the sixth blind test of organic crystal-structure prediction methods

Autor: Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, D.A., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio, R.A. Jr, Dzyabchenko, A., van Eijck, B.P., Elking, D.M., van den Ende, J.A., Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C-A., Gee, T.S., de Gelder, R., Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W.M., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., de Jong, D.T., Kendrick, John, de Klerk, N.J.J., Ko, H-Y., Kuleshova, L.N., Li, X., Lohani, S., Leusen, Frank J.J., Lund, A.M., Lv, J., Ma, Y., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R.E., de Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R.

Yes
The sixth blind test of organic crystal-structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal, and a bulky exible

Externí odkaz: http://hdl.handle.net/10454/8580

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