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Density matrix

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3 results in Keywords: Density matrix

Theoretical and Computational Chemistry

Consistent Construction of Density Matrix from Surface Hopping Trajectories

Jiabo Xu, Zhecun Shi, Linjun Wang

Version 1 posted 09 February 2024

186

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Theoretical and Computational Chemistry

GRAPH2MAT: UNIVERSAL GRAPH TO MATRIX CONVERSION FOR ELECTRON DENSITY PREDICTION

Pol Febrer, Peter Jørgensen, Miguel Pruneda, Alberto Garcia, Pablo Ordejon, Arghya Bhowmik

Version 1 posted 04 July 2024

298

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Theoretical and Computational Chemistry

DC24: A New Density Coherence Functional for Multiconfiguration Density-Coherence Functional Theory

Dayou Zhang, Yinan Shu, Donald G. Truhlar

Version 2 posted 08 October 2024

165

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