Publications 2023

 

Oskar Weser, Ali Alavi, and Giovanni Li Manni
Exploiting Locality in Full Configuration Interaction Quantum Monte Carlo for Fast Excitation Generation
Journal of Chemical Theory and Computation 2023 19 (24), 9118-9135

 

Oskar Weser, Björn Hein-Janke, Ricardo A. Mata
Automated handling of complex chemical structures in Z-matrix coordinates—The chemcoord library
Journal of Computational Chemistry, Vol. 44, Issue 5, P. 710-726

 

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, and Roland Lindh
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Journal of Chemical Theory and Computation 2023 19 (20), 6933-6991

 

Sujun Yun, Werner Dobrautz, Hongjun Luo, Vamshi Katukuri, Niklas Liebermann, and Ali Alavi
Ferromagnetic domains in the large-U Huabbard model with a few holes: an FCIQMC study
Phys. Rev. B 107, 064405 (2023)

 

P. Bhattacharyya, L. Hozoi, S. Nishimoto, Q. Stahl, J. Geck, and N. A. Bogdanov
Maximized K/J ratio and cubiclike jeff=1/2 moments in a noncubic environment in α−RuCl3 under pressure
Phys. Rev. B 108, L161107 (2023)

 

P. Bhattacharyya, N. A. Bogdanov, S. Nishimoto, S. D. Wilson and L. Hozoi
NaRuO2: Kitaev-Heisenberg exchange in triangular-lattice setting
npj Quantum Mater. 8, 52 (2023)

 

Y. Chen, T. Jiang, H. Chen, E. Han, A. Alavi, K. Yu, E. Wang and J. Chen
Multiconfigurational nature of electron correlation within nitrogen vacancy centers in diamond
Phys. Rev. B 108, 045111 (2023)

 

E. M. Christlmaier, T. Schraivogel, P. López Ríos, A. Alavi and D. Kats
xTC: An efficient treatment of three-body interactions in transcorrelated methods
J. Chem. Phys. 159, 014113 (2023)

 

A. Grewal, C. C. Leon, K. Kuhnke, K. Kern and O. Gunnarsson
Character of Electronic States in the Transport Gap of Molecules on Surfaces
ACS Nano, 17, 13176-13184 (2023)

 

E. Posenitskiy, V. G. Chilkuri, A. Ammar, M. Hapka, K. Pernal, R, Shinde,
E. J. Landinez Borda, C. Filippi, K. Nakano, O. Kohulák, S. Sorella, P. de Oliveira Castro,
W. Jalby, P. López Ríos, A. Alavi and A. Scemama
TREXIO: A file format and library for quantum chemistry
J. Chem. Phys. 158, 174801 (2023)

 

I. O. Sokolov, W. Dobrautz, H. Luo, A. Alavi and Ivano Tavernelli
Orders of magnitude increased accuracy for quantum many-body problems
on quantum computers via an exact transcorrelated method

Phys. Rev. Research 5, 023174 (2023)

 

T. Schraivogel, E. M. Christlmaier, P. López Ríos, A. Alavi and D. Kats
Transcorrelated coupled cluster methods. II. Molecular systems
J. Chem. Phys. 158, 214106 (2023)

 

J. P. Haupt, S. M. Hosseini, P. López Ríos, W. Dobrautz, A. Cohen and A. Alavi
Optimizing Jastrow factors for the transcorrelated method
J. Chem. Phys. 158, 224105 (2023)

 

K. Liao, H. Zhai, E.M. Christlmaier, T. Schraivogel, P. Lopez Ríos, D. Kats and A. Alavi
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules
J. Chem. Theory Comput. 19 (2023) 1734–1743

 

R. Han, S. Luber, G. Li Manni
Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane Through Forefront Multiconfigurational Methods
Journal of Chemical Theory and Computation (2023)

 

G. Li Manni, I. Fernández Galván, A. Alavi, F. Aleotti, F. Aquilante, J.Autschbach, et al.
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
ChemRxiv. Cambridge: Cambridge Open Engage; 2023
doi: 10.26434/chemrxiv-2023-b7f0j-v2

 

G. Li Manni, D. Kats, and N. Liebermann
Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach
J. Chem. Theory Comput. 19 (2023) 1218–1230

 

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