Improving the accuracy and time scales of ab initio molecular dynamics simulations for actinide and

来源 :2012年理论与高性能计算化学国际会议(ICT-HPCC12) | 被引量 : 0次 | 上传用户：a_yelang

【摘要】

：

【作者】

：

EricJ. Bylaska Fynn Wibe A.De Jong EMSL Pacific Northwest National Laboratory Richland WA 99354 United States Jonathan Q. Weare Scott B. Baden John H. Weare

【机构】

：

Raymond Atta Department of Mathematics, Universit

【出处】

：

2012年理论与高性能计算化学国际会议(ICT-HPCC12)

【发表日期】

：

2012年7期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

Mechods of directly simulating the behavior of complex strongly interacting atomic systems (molecular dynamics,Monte Carlo) have provided important insight into the behavior of nanoparticles,biiochemical sysytems,actimide systems and geofluids.The limitation of these methods to even wider application is the difficulty of developing accurate potential interactions in these systems at the molecular level that capture their complex chemistry.

其他文献

GPS real-time monitoring mine derrick deformation with baseline constraint

In order to monitor mine derrick deformation,an ambiguity search algorithm with baseline constraint was presented,and attitude determination of kinematical carrier was described based on the Rodrigues

会议

baseline constraintattitudesGPS monitoring deformationLAMBDA method

丙烯腈产品链现状及发展趋势

会议

Water Content Dependence of the Structure and Properties of Nanoscale Calcium-Silicate-Hydrate

Calcium-silicate-hydrate,commonly abbreviated as C-S-H,is the chief nanoscale hydration product comprising Portland cement.In the synthesis of such complex multiscale materials,water content affects h

会议

丙烯酸树脂在涂料工业中的应用及未来发展趋势

会议

Modeling protein-protein interaction with electrostatic polarization

Electrostatic interaction is perhaps the most important interaction in biomolecules,but so far the molecular force fields widely used to describe protein systems lack the polarization effect.Based on

会议

Computational Evidence for Hydrogen Generation by Reductive Cleavage of Water and α-H Abstraction on

Long-standing hypothesis now verified: H2 generation by reductive cleavage of water and α-H abstraction has long been considered as a possible mechanism for reduction of water to H2,but a clear exampl

会议

Density functional calculationsHydrogen generationWater reductionMolybdenumR

“Multi-scale” simulation of processes in membrane proteins and biomembranes: methods and application

Ill discuss a number of topics that represent our efforts in developing reliable molecular models for describing chemical and physical processes in membrane proteins and biomembranes.This is an exciti

会议

Theoretical Study on Photoinduced Charge Separated States of Molecules and Molecular Interfaces

Photoinduced charge separation between a donor and an acceptor is a key process for photoenergy conversion systems such as photosynthesis and solar cells.It is important to elucidate the properties of

会议

Quantum Liouville-space approach to strongly correlated quantum impurity systems

A hierarchical equations of motion based numerical approach is developed for accurate and efficient evaluation of dynamical observables of strongly correlated quantum impurity systems.This approach is

会议

quantum dissipation theoryopen systemsstrong electron correlationKondo effect

The First Row Anomaly and Recoupled Pair Bonding the Late p-Block Halides

The first row anomaly—the dramatic differences between the properties of molecules formed from the late p-block elements of the first row of the periodic table and that of the corresponding elements i

会议

Improving the accuracy and time scales of ab initio molecular dynamics simulations for actinide and

与本文相关的学术论文