关注：

1） 赠人玫瑰，手留余香

2） 计算用的代码多是老外分享的，而国人开发的代码则多在自己组里用用，分享的甚是寥寥

VASP代码讨论论坛

http://theory.cm.utexas.edu/forum/

VASP有用的代码分享：

http://theory.cm.utexas.edu/vtsttools/index.html

https://notendur.hi.is//~hj/indexE.html

http://henkelmanlab.org/members/

Graeme Henkelman
                   Associate Professor
                   henkelman@cm.utexas.edu
                   Office: WEL 3.202A
                   Phone: (512) 471-4179

Research

Saddle point finding methodsThe efficiency of saddle point finding methods are compared on a common test system.

Long timescale dynamicsThe dimer min-mode following method has been combined with the kinetic Monte Carlo algorithm to create an adaptive KMC method.

Catalysis at surfaces        Density functional theory is used to determine the mechanisms of catalytic reactions on surfaces.

Nanoparticle catalysisThe electronic structure is calculated for bimetallic nanoparticles, making it possible to optimize the structure and composition of the particles for a desired reaction.

Bader charge density analysisA fast and robust method for analysing charge density grids.

Materials for Li-ion batteries                        Structure, stability and charge transfer kinetics of materials for Li-ion batteries.

Hannes Jónsson: Research area

More general description of the research area.

A. Methods for calculating rates and long time scale dynamics The group has developed several methods for calculating rates of slow transitions, such as chemical reactions and diffusion. The methods are based on transition state theory (TST), with or without the harmonic approximation.  Within the harmonic approximation, the challenge is to find the relevant saddle point(s) on the energy surface, as well as the harmonic frequencies at the saddle point and at the initial state.  In some cases only the initial state is known.  Then the  'Minimum-mode following' method is a powerful tool for finding both the mechanism of likely transitions as well as the activation energy. We have, for example, used this to simulate  long time scale dynamics in solids. When both the initial and final states are known, the  CI-NEB method is the most powerful one we know of. A  review sumary of various methods was recently published. We have in particular applied these methods to calculations of  crystal growth.  Within full TST, the challenge is to find the optimal dividing surface with dimensionality D-1 (where D is the number of degrees of freedom in the system). The optimal surface corresponds to the dividing surface with maximum free energy on the way from the initial state to final state. This represents the tightest bottle neck for the transition.  We have developed a method, called  OH-TST for finding an optimal hyperplanar dividing surface in a systematic way and a  mosaic of several hyperplanes enclosing the intial state. In both the harmonic and full TST calculations, the challenge is to navigate in a high dimensional space.  The group has also developed an extension of classical TST to  quantum TST,  where tunneling can become an important transition mechanism.  Here is a more complete list of  publications on these topics.

B. Density functional theory calculations The group mainly uses plane wave based DFT to calculate the interaction between atoms in condensed systems. While a parallel DFT program was developed in the group in the early 90s, the rapid development of the methodology and maturity of the field has made it more practical to adopt some of the sophisticated packages now available such as the  DACAPO code and the  VASP code.  Methods for calculating rates (see above) and  analysis of electron density developed by the group have been implemented within these packages, see in particular  VASP implementations (maintained by former graduate student, Prof. Graeme Henkelman at UT). A particular focus of the DFT calculations in the group is the testing and development of DFT methods for calculating properties of excited states, such as  self-trapped excitons in solids, catalysis, and surface diffusion and island formation The development and implementation of orbital dependent functionals in DFT is an ongoing effort in the group.

代码下载页面：

http://theory.cm.utexas.edu/vtsttools/download.html

Transition State Tools for VASP¶

This is not the official VASP web page. Designed to simulate the properties of systems at the atomic scale, VASP (Vienna Ab-initio Simulation Package) is a software package created, distributed, and maintained by the Hafner Research Group at the University of Vienna.