Publications

Want to learn more about TREX? On this page, you can find our archive of informative publication materials: reports, deliverables, presentations and articles from experts within the TREX community speaking about various TREX related topics. All the public materials published by TREX partners are available on the TREX Zenodo Community.

Articles

Mechanocatalysis of CO to CO 2 on TiO 2 Surface Controlled at Atomic Scale

Y. Adachi, R. Turanský, J. Brndiar, K. Tokár, Q. Zhu, H. F. Wen, Y. Sugawara, I. Štich, Y. J. Li

https://doi.org/10.1007/s12274-024-6539-z https://doi.org/10.1007/s12274-024-6539-z
Articles

Straintronics with single-layer MoS 2 : A quantum Monte Carlo study

Y. Huang, M. Manzoor, J. Brndiar, M. Milivojevic, I. Štich

https://doi.org/10.1103/PhysRevResearch.6.013007 https://doi.org/10.1103/PhysRevResearch.6.013007
Articles

Proximity-enabled control of spin-orbit coupling in phosphorene symmetrically and asymmetrically encapsulated by WSe 2 monolayers

M. Milivojević, M. Gmitra, M. Kurpas, I. Štich, J. Fabian

https://doi.org/10.1103/PhysRevB.109.075305 https://doi.org/10.1103/PhysRevB.109.075305
Articles

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

Werner Dobrautz, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, Giovanni Li Manni

https://doi.org/10.1021/acs.jctc.1c00589 https://doi.org/10.1021/acs.jctc.1c00589 ARXIV https://arxiv.org/pdf/2106.07775
Articles

Biorthonormal orbital optimization with a cheap core-electron free three-body correlation factor for Quantum Monte Carlo and Transcorrelation

Abdallah Ammar, Anthony Scemama, Emmanuel Giner

https://doi.org/10.48550/arXiv.2303.02436 https://doi.org/10.48550/arXiv.2303.02436 ARXIV https://arxiv.org/abs/2303.02436
Articles

Diffusion Monte Carlo using domains in configuration space

Roland Assaraf, Emmanuel Giner, Vijay Gopal Chilkuri, Pierre-Francois Loos, Anthony Scemama, Michel Caffarel

https://doi.org/10.1103/PhysRevB.107.035130 https://doi.org/10.1103/PhysRevB.107.035130 ARXIV https://arxiv.org/abs/2210.11824
Articles

Compactification of Determinant Expansions via Transcorrelation

Abdallah Ammar, Anthony Scemama, Pierre-François Loos, Emmanuel Giner

https://doi.org/10.48550/arXiv.2405.02640 https://doi.org/10.48550/arXiv.2405.02640 ARXIV https://arxiv.org/abs/2405.02640
Articles

Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor

Abdallah Ammar, Anthony Scemama, Emmanuel Giner

https://doi.org/10.1063/5.0163831 https://doi.org/10.1063/5.0163831 ARXIV https://arxiv.org/abs/2306.10888
Articles

Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet−Triplet Gaps of Biradicals

Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam Sokół, Libor Veis, Katarzyna Pernal

https://doi.org/10.1021/acs.jpclett.2c00993 https://doi.org/10.1021/acs.jpclett.2c00993 ARXIV https://arxiv.org/abs/2204.02340
Articles

Role of Spin Polarization and Dynamic Correlation in Singlet−Triplet Gap Inversion of Heptazine Derivatives

Daria Drwal, Mikulas Matousek, Pavlo Golub, Aleksandra Tucholska, Michał Hapka, Jiri Brabec, Libor Veis, Katarzyna Pernal

https://doi.org/10.1021/acs.jctc.3c00781 https://doi.org/10.1021/acs.jctc.3c00781 ARXIV https://arxiv.org/abs/2307.09075