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Ab initio MD<br />
• Born-‐Oppenheimer (BO) MD <br />
– Electrons: <br />
• Wavefunc4on not propagated <br />
• Time-‐independent Schrödinger equa4on is solved for each nuclear configura4on <br />
• Electronic minimiza4on for each step („expensive calcula4on“) <br />
– Nuclei <br />
• Calculate forces move atoms <br />
• Time step Δt improse by nuclei rela4vely large <br />
• Ehrenfest MD (EMD) <br />
– Electrons / nuclei <br />
• Wavefunc4on explicitly propagated – coupled to the nuclei <br />
• Time-‐depnedent Schrödinger equa4on solved <br />
• No electronic minimia4on exept for t=0 <br />
• Time step Δt imposed by electrons very small („therefore rarely used“)
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