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幾個(gè)學(xué)習(xí)第一性原理動(dòng)力學(xué)的重要網(wǎng)址 已有1人參與
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1. NIC Series： http://www.fz-juelich.de/nic-series/index.html (1)2006年 NIC series V31: Computational Nanoscience: do it yourself 是學(xué)習(xí)第一性原理動(dòng)力學(xué)模擬的起點(diǎn)； (2) 2000年NIC Series Volume 1: Modern Methods and Algorithms of Quantum Chemistry Proceedings 2.Institute of Physical Chemistry@Univerity of Zurich的資源下載：hhttp://www.pci.uzh.ch/e/download.html 3.CECAM：http://www.cecam.org/ CECAM (Centre Européen de Calcul Atomique et Moléculaire)是一個(gè)歐洲的組織，致力于高級(jí)計(jì)算方法的基礎(chǔ)研究和在前沿科技領(lǐng)域的重要問題上的應(yīng)用。 Aqueous Solvation of IonsLocation : CECAM-ETHZ, Zurich, Switzerland February 22, 2010 - February 24, 2010 van der Waals forces in DFT, RPA and beyondLocation : CECAM-HQ-EPFL, Lausanne, Switzerland June 28, 2010 - July 2, 2010 Modeling and Simulation of Water at Interfaces from Ambient to Supercooled Conditions.Location : CECAM-HQ-EPFL, Lausanne, Switzerland June 29, 2009 - July 1, 2009 Progress in ab initio modelling of biomolecules : towards computational spectroscopy Location : Dipartimento di Fisica Università di Roma April 2, 2007 - April 4, 2007 Vibrational spectroscopy of small molecules of biological interest in liquid water by Car-Parrinello simulations Rodolphe Vuilleumier Ecole Normale Supérieure, Paris Abstract Vibrational spectroscopy, infrared or Raman, allows to get structural and dynamical informations about molecules in gaseous and aqueous phases. Ab initio Molecular dynamics simulations was proven to be able to reproduce the experimentally observed spectra in a variety of situations but their interpretation from the simulation is still a challenge. Here, we present an original method for analysing vibrational spectra from ab initio molecular dynamics at finite temperature, that generalizes normal modes to anharmonic systems. With the aid of these effective vibrational modes we can then determine the intensities and the widths of each infrared absorption bands allowing for an interpretation of the predicted signal. This method will be illustrated with the study of the infrared spectrum of N-methylacetamide, a model of the peptide bond, in gas phase and in aqueous solution, and of the vibrational spectrum of small peptides in gas phase. Hydrogen bonds, cooperativity, and the stability of helical polypeptides: towards a spectroscopic fingerprint Volker Blum Fritz Haber Institute, Berlin Abstract Hydrogen bonds are the basic stabilizing ingredient in many secondary structure elements of peptides and proteins. In finite polypeptide chains, simple estimates show that the strength of H bonds depends strongly on the length and environment of the peptide: e.g., the energy of a single isolated H bond in a short alpha-helical polypeptide is actually smaller by approximately a factor of two than the same energy for the H bonds of an infinite bulk-like alpha helix with the exact same H bond geometry. This effect is known as cooperativity of H bonds. We here use the new all-electron / full-potential, numeric atom-centered orbital based code package "FHI-aims" [1] ("Ab Initio Molecular Simulations"  and the PBE generalized-gradient density functional to study the development of H bond cooperativity with chain length n for helical Polyalanine polypeptides(Ala)_n, for different helix types (3_10, alpha, pi) and termination (neutral or capped by positive alkali ions). For neutrally terminated helices (not experimentally stable in the gas phase), the increase of H bond strength is rather gradual with length. In contrast, an alkali ion termination (stable helices observed in gas phase experiments) stabilizes finite helices both directly, by saturating "dangling" terminating H bonds, and indirectly, by strengthening the remaining H bonds in a short helical chain, compared to the neutral case. It is a challenge to link these fundamental observations to experiment, by identifying a fingerprint of this cooperativity in the electronic structure of experimentally accessible short gas phase peptides. Besides the ground state electronic structure, this requires the proper description of at least the single (quasi-)particle spectra. We emphasize the importance of quasiparticle effects when comparing the calculated electronic structure with photoemission, and discuss the basic concepts of how many-body perturbation theory in the GW approach can be employed in the numeric atom-centered orbital based framework. Key References [1] V. Blum, R. Gehrke, P. Havu, V. Havu, X. Ren, M. Scheffler, The FHI Ab Initio Molecular Simulations (aims) Project, Fritz-Haber-Institut, Berlin (2007). 原網(wǎng)址：http://hi.baidu.com/xijunw/item/295cb9d3b3d040e6b2f777f4 [ 來自科研家族 寂寞大蟲家族 ] |
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| 計(jì)算仿真 | 量子化學(xué)計(jì)算與使用經(jīng)驗(yàn) | 雜七雜八 | 激光器軟件模擬 |
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