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Theoretical and Computational Chemistry

Working Paper

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

Thorsten Teuteberg, Marco Eckhoff, Ricardo A. Mata

Version 1 posted 13 November 2018

566

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Theoretical and Computational Chemistry

Review

Subsystem Density-Functional Theory (Update)

Christoph Jacob, Johannes Neugebauer

Version 2 posted 08 December 2023

452

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Theoretical and Computational Chemistry

Working Paper

The significance of negativity of the target density in Frozen-Density Embedding Theory based simulations

Niccolò Ricardi, Cristina Elizabeth González-Espinoza, Tomasz Adam Wesołowski

Version 1 posted 15 April 2022

86

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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

145

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Physical Chemistry

Working Paper

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

Kevin Carter-Fenk, Christopher J. Mundy, John Herbert

Version 1 posted 28 April 2021

304

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Theoretical and Computational Chemistry

Working Paper

PairNet: Predicting Correlation Energies with Correlated Features

Zhihao Deng, Chang Liu, Haigang Lin, Yingsheng Zhang

Version 1 posted 03 April 2023

256

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Theoretical and Computational Chemistry

Working Paper

Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model

Tomislav Piteša, Severin Polonius, Leticia González, Sebastian Mai

Version 1 posted 17 January 2024

316

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Theoretical and Computational Chemistry

Working Paper

Accuracy of projected atomic virtual orbital space in embedding applications

Ádám B. Szirmai, Bónis Barcza, Attila Tajti, Péter G. Szalay

Version 2 posted 22 April 2024

163

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Theoretical and Computational Chemistry

Working Paper

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

Bónis Barcza, Ádám B. Szirmai, John F. Stanton, Attila Tajti, Péter G. Szalay

Version 4 posted 10 May 2023

492

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Theoretical and Computational Chemistry

Working Paper

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

565

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17 results in Embedding in Keywords: Embedding

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

Subsystem Density-Functional Theory (Update)

The significance of negativity of the target density in Frozen-Density Embedding Theory based simulations

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

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

PairNet: Predicting Correlation Energies with Correlated Features

Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model

Accuracy of projected atomic virtual orbital space in embedding applications

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

17 results in Keywords: Embedding