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ab-initio molecular dynamics under bias

technology1 mentionslast seen Sep 23, 2026

Molecular dynamics simulations performed under external bias potentials using DFT-NEGF methods.

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ab-initio molecular dynamics under biasdepends onCP2K+SMEAGOL interface90% confidence1 source

ab-initio molecular dynamics under bias

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ab-initio molecular dynamics under biasdepends onCP2K+SMEAGOL interface

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preprintarXivJun 17, 2024Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
DFT-NEGF can be used to perform molecular dynamics simulations under bias of large-scale condensed phase systems