©北京泰科博思科技有限公司   /   京ICP备09107432号-1   /   网站建设:中企动力 北京

解决方案

Solution

>
>
>
【MS应用实例】BIOVIA Materials Studio CASTEP英文简介
产品名称

【MS应用实例】BIOVIA Materials Studio CASTEP英文简介

所属分类
产品中心
联系我们
相关资料
方案详情
行业
材料
分类
Materials Studio

摘要:

BIOVIA Materials Studio CASTEP是一个从头算量子力学程序,利用密度泛函理论(DFT)来模拟各种材料类别的固体、界面和表面的性质,如陶瓷、半导体和金属。第一性原理计算使研究人员能够在不需要任何实验输入的情况下研究系统的电子、光学和结构特性的性质和起源。因此,CASTEP工作室非常适合于固体物理、材料科学、化学和化学工程等缺乏经验模型和实验数据的研究问题。在这些领域,研究人员可以使用计算机模拟来进行虚拟实验,从而大大节省了昂贵的实验费用,缩短了发育周期。

 

WHAT DOES BIOVIA MATERIALSSTUDIO CASTEP DO?

Researchers in chemistry and materials science may be tasked with a number of challenging goals like the development of new compounds, such as a stronger light-weight alloy or a semiconductor that will make a faster computer chip; or they may need to improve a manufacturing process that uses atomic layer deposition; or they may be faced with simply understanding and describing fundamental processes, explaining why one particular material is better than another. Modeling can address all of these challenges, provided that the method is fast, accurate, and works at the atomic scale.

 

Materials Studio CASTEP is just such a method. Originally developed in the Theory of Condensed Matter Group at Cambridge University, UK, Materials Studio CASTEP uses quantum mechanical calculations to study problems in chemicals and materials research. A large number of academic and commercial partners assures that the program incorporates the latest technologies and has been well-validated for the types of problems faced by research scientists in the fields mentioned above.

 

Materials Studio CASTEP is able to predict the structure of a material as well as many essential properties. In particular, it can predict electronic properties such as band gaps and Schottky barriers; optical properties such as phonon dispersion curves, polarizability and dielectric constants; or physical properties such as elastic constants. Put these all together to get a tool for the rapid and accurate design of new materials in silico.

 

Key features include a transition state search algorithm that greatly facilitates determination of reaction profiles and energy barriers, essential to an understanding of kinetics. The full 6x6 tensor of the elastic constants can be predicted for a periodic structure of any symmetry. Recent advances in the ability to compute phonon frequencies makes it possible to predict thermodynamic properties such as free energy and heat capacity for any material. Moreover, the ability to make thermodynamic predictions of solid-state systems enables the simulation of many condensed matter properties such as the phase stability of structural modifi cations.

 

Based on total energy pseudopotential methods, Materials Studio CASTEP requires as input only the number and type of atoms in a system and predicts properties such as lattice constants, molecular geometry, elastic constants, bandstructures, density-of-states, charge densities and wave functions,and optical properties.The pseudopotential planewave technology underlying Materials Studio CASTEP is well validated, with hundreds of scientific publications written each year demonstrating new applications of the code. Efficient parallel versions of the code are also available for large systems involving hundreds of atoms. Materials Studio CASTEP has been applied to a wide range of research problems such as surface chemistry, physiand chemisorption, heterogeneous catalysis, defects in semiconductors, grain boundaries, stacking faults, nanotechnology, molecular crystals, polymorphic studies, diffusion mechanisms, and molecular dynamics of liquids.

 

THE MATERIALS STUDIO ADVANTAGE

Materials Studio CASTEP is part of the Materials Studio®software environment. Materials Studio provides a user-friendly interface, complying with Windows? standards. Materials Visualizer, the core Materials Studio product, off ers a wide range of model building and visualization tools that allow you to construct rapidly models of the systems of interest, easily select the Materials Studio CASTEP module, and run an advanced quantum mechanical calculation. The simple user interface together with BIOVIA’s training programs ensure that even new users will be able to use the program with confidence.

A flexible client-server architecture means that calculations can be run on servers located anywhere on your network. Results are returned to your PC, where they may be displayed and analyzed. You can easily produce high-quality graphics of geometric structures, molecular orbitals, electrostatic potentials, or charge densities. Structures, graphs, and other data such as video clips produced from Materials Studio CASTEP output can be instantly exchanged with other PC applications, assisting you when sharing them with colleagues or when analyzing your results using spreadsheets and other packages.

 

HOW DOES BIOVIA MATERIALS STUDIO CASTEP WORK? 

Materials Studio CASTEP 1-3 uses a total energy plane-wave pseudopotential method. In the mathematical model of the material, Materials Studio CASTEP replaces core electrons with effective potentials acting only on the valence electrons in the system. Electronic wave functions are expanded through a plane-wave basis set, and exchange and correlation effects can be included within either the local density (LDA) or generalized gradient (GGA) approximations. Combining the use of pseudopotentials and plane wave basis sets enables extremely efficient geometry optimizations of molecules, solids, surfaces, and interfaces. The primary reason that Materials Studio CASTEP has become so powerful is that the numerical methods used to solve the underlying quantum mechanical calculations are both computationally effi cient and extremely accurate.

 

Materials Studio CASTEP is capable of computing many electronic and optical properties using density functional perturbation theory (DFPT), also known as the linear response method. This approach makes possible a wider variety of properties than are possible using the so-called finite difference approaches, which require repeated computations on a series systems. Using DFPT, Materials Studio CASTEP can predict a number of significant observables including the phonon density of states, phonon dispersion, optical polarizability, IR spectra, and dielectric functions.

 

FEATURES AND CAPABILITIES

Calculation Tasks

• Total energies, forces, and stresses

• Many exchange-correlation functionals including B3LYP, and shape preserving optimization

• Geometry optimizations (including unit cell parameters)

• Molecular dynamics using NVE, NVT, NPH, and NPT ensembles

• Transition state search based on the linear and quadratic synchronous transit methodology (LST/QST)

• Elastic constants

• Phonon frequencies using linear response or finite displacements.

 

General Capabilities

• Choice of local, gradient-corrected, and nonlocal functionals for approximating exchange and correlation effects

• Nonlocal functional include screened-exchange, HF, B3LYP and PBE0

• LDA+U method for strongly correlated systems, including magnetic systems

• Semi-empirical dispersion correction schemes

• Ultra soft and norm-conserving pseudopotentials for the entire periodic table

• Tkachenko-Scheffler parameters for dispersion corrected DFT

 

Job Control Options

• Choice of parallelization strategy to optimize computational performance

• Choose number of CPU's

• Specify server machine

• Monitor output and status reports including text or graphs of energy and gradient during geometry optimization

• Live updates of the model geometry and job status

• Halt jobs on remote server via the Materials Visualizer

 

Properties

• Band structures

• Core-level spectra8 like EELS, ELNES or XES

• Dielectric function polarizability, refl ectivity

• Electron work function

• IR spectra8

• Mulliken population analysis for atoms and bonds

• Optical properties: frequency dependent

• Phonon dispersion

• Raman spectra8

• Refractive index, UV spectra8

• Static elastic constants

• Thermodynamic properties in quasiharmonic approximations (free energy, enthalpy, entropy, heat capacity, Debye temperature)

• Total and projected phonon density of states

• Orbital-resolved population analysis

 

Graphical Displays with Materials Studio Visualizer

• 3-D contours and 2-D slices

• Charge, spin, and deformation densities

• Fermi surface

• Overlay multiple plots and color surfaces by property maps

• Simulated scanning tunneling microscopy (STM) images

 

Miscellaneous Options

• Real or reciprocal space pseudopotential representation

• Full use of space-group symmetry

• Multiple options for accelerating SCF convergence:DIIS, density mixing, smearing.

 

REFERENCES

1. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, M. C. Payne Zeitschrift für Kristallographie, 2005, 220(5-6) pp.567-570

2. Payne, M. C. , Teter, M. P., Allan, D. C, Arias, T. A., and Joannopoulos, J. D., Rev. Mod. Phys., 1992, 64, 1045.

3. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Cond. Matt., 2002, 14, 2717.

4. Halgren, T. A. and Lipscomb, W. N., Chem. Phys. Lett., 1997, 49, 225.

5. Bell, S. and Crighton, J. S., J. Chem. Phys., 1984, 80, 2464.

6. Fischer, S. and Karplus, M., Chem. Phys. Lett., 1992, 194, 252.

7. N. Govind, M. Petersen, G. Fitzgerald, D. King-Smith, and J. Andzelm, Computational Materials Science, 2003, 28, 250.

8. V. Milman K. Refson, S.J. Clark, C.J. Pickard, J.R. Yates, S.-P. Gao, P.J. Hasnip, M.I.J. Probert, A. Perlov, M.D. Segall Journal of Molecular Structure: THEOCHEM 2010, 954, 22

 

公司简介:

北京泰科博思科技有限公司(Beijing Tech-Box S&T Co. Ltd.)成立于2007年,是国内领先的分子模拟及虚拟仿真综合解决方案提供商。

 

北京泰科博思科技有限公司与国际领先的模拟软件厂商、开发团队深入合作,为高校、科研院所和企业在材料、化工、药物、生命科学、环境、人工智能及数据挖掘、虚拟仿真教学等领域提供专业的整体解决方案。用户根据需要在我们的平台上高效的进行各种模拟实验,指导实际的生产设计。

 

北京泰科博思科技有限公司拥有一支一流的技术服务团队和资深的专家咨询团队,以客户真正需求出发,服务客户,为客户创造价值。我们秉承“职业、敬业、担当、拼搏、合作”的企业精神,致力于用国际领先的软件产品和专业全面的技术支持服务,成为客户可信赖的合作伙伴。 

未找到相应参数组,请于后台属性模板中添加
暂未实现,敬请期待
暂未实现,敬请期待

更多解决方案

——

【COSMOlogic 应用实例】北科大成果展示:基于p电子供体的深共融溶剂对苯及其同系物挥发性有机化合物的有效捕获
【COSMOlogic 应用实例】北科大成果展示:基于p电子供体的深共融溶剂对苯及其同系物挥发性有机化合物的有效捕获
COSMOlogic
【COSMOlogic 应用实例】华东理工大学成果展示:物理-化学耦合机器学习方法探索羰基硫化物吸收捕获的活性溶剂
【COSMOlogic 应用实例】华东理工大学成果展示:物理-化学耦合机器学习方法探索羰基硫化物吸收捕获的活性溶剂
COSMOlogic
【COSMOlogic 应用实例】通过实验-分子模拟相结合的方法研究水对胺基深共晶溶剂捕获CO2的作用
【COSMOlogic 应用实例】通过实验-分子模拟相结合的方法研究水对胺基深共晶溶剂捕获CO2的作用
Cosmotherm Turbomole
【COSMOlogic 应用实例】用水合有机酸萃取芦丁使香蕉皮增值
【COSMOlogic 应用实例】用水合有机酸萃取芦丁使香蕉皮增值
COSMO-RS
BIOVIA-为下一代电池提供动力
BIOVIA-为下一代电池提供动力
BIOVIA
【COSMOlogic 应用实例】离子液体从水溶液中分离异烟酸:COSMO-RS筛选和平衡研究
【COSMOlogic 应用实例】离子液体从水溶液中分离异烟酸:COSMO-RS筛选和平衡研究
COSMO-RS