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Theoretical and Computational Chemistry

Working Paper

Accurate Prediction of the S1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations

Aseem Rajan Kshirsagar, Gabriele D'Avino, Xavier Blase, Jing Li, Roberta Poloni

Version 1 posted 09 December 2019

422

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Study of Charge Separation Dynamics and Pump–Probe Spectroscopy in the P3HT/PCBM Blend

Takatoshi Fujita, Takeo Hoshi

Version 2 posted 11 August 2023

146

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Theoretical and Computational Chemistry

Working Paper

Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory

Onur Çaylak, Björn Baumeier

Version 1 posted 19 October 2020

370

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Theoretical and Computational Chemistry

Working Paper

Quantum-quantum and quantum-quantum-classical schemes with projection-based-embedded $GW$-Bethe--Salpeter Equation

Vivek Sundaram, Björn Baumeier

Version 1 posted 07 February 2024

105

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Theoretical and Computational Chemistry

Working Paper

Practical post-Kohn-Sham methods for time-reversal symmetry breaking references

Christof Holzer

Version 1 posted 08 February 2023

228

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Materials Chemistry

Working Paper

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

Seán R. Kavanagh, Christopher N. Savory, Shanti M. Liga, Gerasimos Konstantatos, Aron Walsh, David O. Scanlon

Version 3 posted 03 November 2022

840

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Theoretical and Computational Chemistry

Working Paper

Linear and nonlinear optical response based on the GW-Bethe-Salpeter and Kadanoff-Baym approaches for two-dimensional layered semiconductor materials

Dmitry Skachkov, Dirk Englund, Michael Leuenberger

Version 1 posted 08 April 2024

148

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7 results in Bethe-Salpeter Equation in Keywords: Bethe-Salpeter Equation

Accurate Prediction of the S1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations

Ab Initio Study of Charge Separation Dynamics and Pump–Probe Spectroscopy in the P3HT/PCBM Blend

Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory

Quantum-quantum and quantum-quantum-classical schemes with projection-based-embedded $GW$-Bethe--Salpeter Equation

Practical post-Kohn-Sham methods for time-reversal symmetry breaking references

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

Linear and nonlinear optical response based on the GW-Bethe-Salpeter and Kadanoff-Baym approaches for two-dimensional layered semiconductor materials

7 results in Keywords: Bethe-Salpeter Equation