| 查看: 440 | 回复: 2 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 zhangyy427 的 12 个金币 | |||
zhangyy427铜虫 (正式写手)
|
[交流]
Car-Parrinello molecular-dynamics(MD) simulations 这是什么意思啊？
|
||
| Car-Parrinello molecular-dynamics(MD) simulations 这是什么意思啊？ 它是怎么回事啊 不懂 欢迎大家讨论啊 |
回复此楼» 猜你喜欢
江西科技师范大学物理化学课题组接收调剂生，12点开启，速来
已经有0人回复
-
【2026 考研调剂】哈尔滨工程大学 招收学硕调剂生（英语一、数学一）
已经有0人回复
-
无机化学论文润色/翻译怎么收费?
已经有139人回复
-
四川轻化工大学化学与环境工程学院 付昱教授课题组招收调剂硕士研究生
已经有11人回复
-
大连化物所招收有机背景的博士候选人
已经有0人回复
-
在MOF中，有没有羧基参加配位的情况
已经有2人回复
-
招2026年入学上海交通大学博士生，急！！！
已经有1人回复
-
理论计算合作
已经有0人回复
2楼2009-07-08 22:19:24
tianlangxingaa
铁杆木虫 (著名写手)
- 应助: 52 (初中生)
- 贵宾: 0.02
- 金币: 7464.2
- 红花: 19
- 帖子: 1283
- 在线: 735.1小时
- 虫号: 438857
- 注册: 2007-09-30
- 专业: 理论和计算化学
★
paopaomeng(金币+1,VIP+0):谢谢交流 7-8 22:44
paopaomeng(金币+1,VIP+0):谢谢交流 7-8 22:44
|
The Car–Parrinello method is a type of ab initio (first principles) molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory. In contrast to Born–Oppenheimer molecular dynamics wherein the nuclear (ions) degree of freedom are propagated using ionic forces which are calculated at each iteration by approximately solving the electronic problem with conventional matrix diagonalization methods, the Car–Parrinello method explicitly introduces the electronic degrees of freedom as (fictitious) dynamical variables, writing an extended Lagrangian for the system which leads to a system of coupled equations of motion for both ions and electrons. In this way an explicit electronic minimization at each iteration is not needed: after an initial standard electronic minimization, the fictitious dynamics of the electrons keep them on the electronic ground state corresponding to each new ionic configuration visited along the dynamics, thus yielding accurate ionic forces. In order to maintain this adiabaticity condition, it is necessary that the fictitious mass of the electrons is chosen small enough to avoid a significant energy transfer from the ionic to the electronic degrees of freedom. This small fictitious mass in turn requires that the equations of motion are integrated using a smaller time step than the ones (1–10 fs) commonly used in Born–Oppenheimer molecular dynamics, but it is possible to extend the Car–Parrinello formalism in order to overcome this limitation. |
3楼2009-07-08 22:35:04