2025

J. R. Perko and S. S. Xantheas, "Collision integrals within the Chapman–Enskog theory for a generalized Lennard-Jones potential", The Journal of Chemical Physics 162, 034113 (2025); DOI:10.1063/5.0244532

J. Kovács, A. T. Kruppa, Ö. Legeza, P. Salamon, "Mode entanglement and isospin pairing in two-nucleon systems", Journal of Physics G: Nuclear and Particle Physics 52, 015105 (2025); DOI:10.1088/1361-6471/ad9345

2024

D. Tzeli, P. Golub, J. Brabec, M. Matoušek, K. Pernal, L. Veis, S. Raugei, and S.S. Xantheas, "Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe−2S] Systems: A Benchmark Study of the [Fe₂S₂(SCH₃)₄]^{2−,3−,4−}, [Fe₂S₂(SCys)₄]²⁻, [Fe₂S₂(S‑p‑tol)₄]²⁻, and [Fe₂S₂(S‑o‑xyl)₄]²⁻ Complexes", Journal of Chemical Theory and Computation 20 (23), pp. 10406–10423 (2024); DOI:10.1021/acs.jctc.4c00781

J. Višňák, J. Brandejs, M. Máté, L. Visscher, Ö. Legeza, J. Pittner, "DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF₃ molecules", Journal of Chemical Theory and Computation 20 (20), pp. 8862–8875 (2024); DOI:10.1021/acs.jctc.4c00641

K. Kowalski, N.P. Bauman, G. H. Low, M. Roetteler, J. J. Rehr, F. D. Vila, "Capturing many-body correlation effects with quantum and classical computing", Phys. Rev. A 110, L060401 (2024); DOI:10.1103/PhysRevA.110.L060401

S. Hirata, "Thermal quasi-particle theory", The Journal of Chemical Physics 161, 214109 (2024); DOI:10.1063/5.0235260

P. Gu and S. Hirata, "Thermal mean-field theories", The Journal of Chemical Physics 161, 214108 (2024); DOI:10.1063/5.0235259

B. Peng, H. Pathak, A. Panyala, F. D. Vila, J. J. Rehr, K. Kowalski, "Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions", Special Collection: 2024 JCP Emerging Investigators Special Collection, The Journal of Chemical Physics 161, 204102 (2024); DOI:10.1063/5.0233339

P. Penc, C. Paşcu Moca, Ö. Legeza, T. Prosen, G. Zaránd, M. A. Werner, "Loss-induced quantum information jet in an infinite temperature Hubbard chain", Physical Review Letters 133 (19), 190403 (2024); DOI:10.1103/PhysRevLett.133.190403

A. Menczer, Ö. Legeza, "Tensor Network State Algorithms on AI Accelerators", Journal of Chemical Theory and Computation 20 (20), pp. 8897–8910 (2024); DOI:10.1021/acs.jctc.4c00800

J. C. Cruz and S. Hirata, "Monte Carlo explicitly correlated second-order many-body Green's function calculations of semiconductor band gaps", "Rodney J. Bartlett Festschrift" (invited), The Journal of Physical Chemistry C 128 (40), pp. 17098–17111 (2024); DOI:10.1021/acs.jpcc.4c03848

E. Bylaska, A. Panyala, N. Bauman, B. Peng, H. Pathak, D. Mejia-Rodriguez, N. Govind et al, "Electronic structure simulations in the cloud computing environment", The Journal of Chemical Physics 161 (15), 150902 (2024); DOI:10.1063/5.0226437

A. Menczer, M. van Damme, A. Rask, L. Huntington, J. Hammond, S. S. Xantheas, M. Ganahl, Ö. Legeza, "Parallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node", Journal of Chemical Theory and Computation 20 (19), pp. 8397−8404 (2024); DOI:10.1021/acs.jctc.4c00903

B. Osváth, G. Barcza, Ö. Legeza, B. Dóra, L. Oroszlány, "A simple electronic ladder model harboring ℤ₄ parafermions", Physical Review B 110 (10), 085304 (2024); DOI:10.1103/PhysRevB.110.085304.

R. Babar, G. Barcza, A. Pershin, H. Park, O. Bulancea Lindvall, G. Thiering, Ö. Legeza, J. H. Warner, I. A. Abrikosov, A. Gali, V. Ivady, "Low-symmetry vacancy-related spin qubit in hexagonal boron nitride", npj Computational Materials 10, 184 (2024); DOI:10.1038/s41524-024-01361-z.

A. Tichai, K. Kapás, T. Miyagi, M. A. Werner, Ö. Legeza, A. Schwenk, G. Zarand, "Spectroscopy of N=50 isotones with the valence-space density matrix renormalization group", Physics Letters B 855, 138841 (2024); DOI:10.1016/j.physletb.2024.138841.

D. Szombathy, M. A. Werner, C. P. Moca, Ö. Legeza, A. Hamo, S. Ilani, G. Zaránd, "Collective tunneling of a Wigner necklace in carbon nanotubes", Physical Review B, 109, 245139 (2024); DOI:10.1103/PhysRevB.109.245139.

S. Hirata, I. Grabowski, J. V. Ortiz, and R. J. Bartlett, "Nonconvergence of the Feynman-Dyson diagrammatic perturbation expansion of propagators", Physical Review A, 109 (5), 052220 (2024); DOI:10.1103/PhysRevA.109.052220.

K. Petrov, A. Ganyecz, Z. Benedek, A. Olasz, G. Barcza, and Ö. Legeza, "Part III. Molecular Systems.- Low-Cost Generation of Optimal Molecular Orbitals for Multi-Reference CI Expansion: Natural Orbitals versus Rényi Entropy-Minimized Orbitals Provided by the Density-Matrix Renormalization Group" in Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology: Selected Proceedings of QSCP-XXV Conference (Torun, Poland, June 2022). Editors: Ireneusz Grabowski, Karolina Slowik, Jean Maruani, Erkki J. Brandas, Springer Nature (Cham, Switzerland), Progress in Theoretical Chemistry and Physics series, ISBN-13:9783031520778, ISBN-10:3031520777, volume 34 (2024); DOI:10.1007/978-3-031-52078-5_9.

G. D. Santis, Y. Okura, K. Hirata, S.-I. Ishiuchi, M. Fujii, and S. S. Xantheas, "Affinity of nicotinoids to a model nicotinic acetylcholine receptor (nAChR) binding pocket in the human brain", Gregory A. Voth Festschrift (invited), Journal of Physical Chemistry B 128 (19), pp. 14577–4589 (2024); DOI:10.1021/acs.jpcb.3c07919.

A. Menczer, K. Kapás, M. A. Werner, Ö. Legeza, "Two dimensional quantum lattice models via mode optimized hybrid CPU-GPU density matrix renormalization group method", Physical Review B 109 (19), p. 195148 (2024); DOI:10.1103/PhysRevB.109.195148.

F. D. Vila, J. J. Rehr, K. Kowalski, and B. Peng, "RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions", Journal of Chemical Theory and Computation 20 (5), pp. 1796-1801 (2024); DOI:10.1021/acs.jctc.3c01371.

D. Mejia-Rodriguez, "Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities", Electronic Structure 6, 015012 (2024); DOI:10.1088/2516-1075/ad3124.

R. Zuzak, M. Kumar, O. Stoica, D. Soler, J. Brabec, K. Pernal, L. Veis, R. Blieck, A. Echavarren, P. Jelinek, S. Godlewski, "On-Surface Synthesis and Determination of the Open-Shell Singlet Ground State of Tridecacene", Angewandte Chemie 136 (9), e202317091 (2024); DOI:10.1002/ange.202317091.

S. Song, A. Pinar Solé, A. Matěj, G. Li, O. Stetsovych, D. Soler, H., M. Telychko, J. Li, M. Kumar, J. Brabec, L. Veis*, J. Wu, P. Jelinek*, J. Lu*, "Highly-Entangled Polyradical Nanographene with Coexisting Strong Correlation and Topological Frustration", Nature Chemistry 16, (2024); DOI:10.1038/s41557-024-01453-9.

J. Noh, H.A. Doan, H. Job, et al. "An integrated high-throughput robotic platform and active learning approach for accelerated discovery of optimal electrolyte formulations", Nat Commun 15, 2757 (2024); DOI:10.1038/s41467-024-47070-5.

H. Helal, J. Firoz, J. A. Bilbrey, H. Sprueill, K. M. Herman, M. M. Krell, T. Murray, M. L. Roldan, M. Kraus, A. Li, P. Das, S. S. Xantheas, and S. Choudhury, "Acceleration of Graph Neural Network-based Prediction Models in Chemistry via Co-design Optimization on Intelligence Processing Units", Journal of Chemical Information and Modeling 64 (5), pp. 1568–1580 (2024) DOI:10.1021/acs.jcim.3c01312.

D. Tzeli and S. S. Xantheas, "Erratum: Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported ‘first row anomaly’ in XHn (X = C, Si, Ge, Sn; n = 1–4)” [J. Chem. Phys. 156, 244303 (2022)]", Journal of Chemical Physics 160, 059901 (2024) DOI:10.1063/5.0196893.

G. Friesecke, G. Barcza, Ö. Legeza, "Predicting the FCI energy of large systems to chemical accuracy from restricted active space density matrix renormalization group calculations", Journal of Chemical Theory and Computation 20 (1), pp. 87-102 (2024); DOI:10.1021/acs.jctc.3c01001.

T. H. Dunning, Jr., D. L. Cooper, L. T. Xu, and P. B. Karadakov, "Spin-coupled generalized valence bond theory: An appealing orbital theory of the electronic structure of atoms and molecules", in Comprehensive Computational Chemistry, eds. R. J. Boyd and M. Yáñez, (Elsevier, 2022), Comprehensive Computational Chemistry 1, pp. 354-402 (2024); DOI:10.1016/B978-0-12-821978-2.00017-9.

2023

O. Demel, J. Brandejs, J. Lang, J. Brabec, L. Veis, Ö. Legeza, J. Pittner, "Hilbert space multireference coupled clusters tailored by matrix product states", The Journal of Chemical Physics 159 (22), 224115 (2023); DOI:10.1063/5.0174461.

F. Gebhard, K. Bauerbach, Ö. Legeza, "Generic Mott-Hubbard phase diagram for extended Hubbard models without Umklapp scattering", Phys. Rev. B 108 (20), 205130 (2023); DOI:10.1103/PhysRevB.108.205130.

D. Drwal, M. Matousek, P. Golub, A. Tucholska, M. Hapka, J. Brabec, L. Veis, K. Pernal, "The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivatives", Journal of Chemical Theory and Computation 19 (21), pp. 7606-7616 (2023); DOI:10.1021/acs.jctc.3c00781.

D. Mejia-Rodriguez, A. A Kunitsa, J. L. Fulton, E. Aprà, N. Govind, "G₀W₀ Ionization Potentials of First-Row Transition Metal Aqua Ions", Journal of Physical Chemistry A 127 (46), pp. 9684-9694 (2023); DOI:10.1021/acs.jpca.3c04419.

Z. Benedek, R. Babar, Á. Ganyecz, T. Szilvási, Ö. Legeza, G. Barcza and V. Ivády, "Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride", npj Computational Materials 9, 187 (2023); DOI:10.1038/s41524-023-01135-z.

J. P. Heindel, K. M. Herman, and Sotiris S. Xantheas, "Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development", Annual Review of Physical Chemistry 74, pp. 337-360 (2023); DOI:10.1146/annurev-physchem-062422-023532.

A. Tichai, S. Knecht, A. T. Kruppa, Ö. Legeza, C. P. Moca, A. Schwenk, M. A. Werner, G. Zarand, "Combining the in-medium similarity renormalization group with the density matrix renormalization group: Shell structure and information entropy", Physics Letters B 845 (10), 138139 (2023); DOI:10.1016/j.physletb.2023.138139.

M. A. Werner, C. P. Moca, M. Kormos, Ö. Legeza, B. Dora, and G. Zarand, "Spectroscopic evidence for engineered hadron formation in repulsive fermionic SU(N) Hubbard Models", Physical Review Research 5 (4), 043020 (2023); DOI:10.1103/PhysRevResearch.5.043020.

K. M. Herman, A. J. Stone and S. S. Xantheas, "Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model", Journal of Chemical Theory and Computation 19 (19), pp. 6805-6815 (2023); DOI:10.1021/acs.jctc.3c00575.

R. Di Felice, M. L. Mayes, R. M. Richard, D. B. Williams-Young, G. Kin-Lic Chan, W. A. de Jong, N. Govind, M. Head-Gordon, M. R. Hermes, K. Kowalski, X. Li, H. Lischka, K. T. Mueller, E. Mutlu, A. M. N. Niklasson, M. R. Pederson, B. Peng, R. Shepard, E. F. Valeev, M. van Schilfgaarde, B. Vlaisavljevich, T. L. Windus, S. S. Xantheas, X. Zhang, and P. M. Zimmerman, "A Perspective on Sustainable Computational Chemistry Software Development and Integration", Journal of Chemical Theory and Computation 19 (20), pp. 7056-7076 (2023); DOI:10.1021/acs.jctc.3c00419.

X. Qin, S. Hirata, "Finite-temperature many-body perturbation theory for vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm", The Journal of Chemical Physics 159 (8), 084114 (2023); DOI:10.1063/5.0164326.

E. Mutlu, A. Panyala, K. Kowalski, N. Bauman, B. Peng, J. Brabec, S. Krishnamoorthy, "TAMM: Tensor Algebra for Many-body Methods", The Journal of Chemical Physics 159 (2), 024801 (2023); DOI:10.1063/5.0142433.

D. Mejia-Rodriguez, E. Aprà, J. Autschbach, Ni. P. Bauman, E. J. Bylaska, N. Govind, J. R. Hammond, K. Kowalski, A. Kunitsa, A. Panyala, B. Peng, J. J. Rehr, H. Song, S. Tretiak, M. Valiev, and F. D. Vila, "NWChem: Recent and Ongoing Developments", Journal of Chemical Theory and Computation 19 (20), pp. 7077–7096 (2023); DOI:10.1021/acs.jctc.3c00421.

D. B. Williams-Young, N. M. Tubman, C. Mejuto-Zaera, W. A. de Jong "A parallel, distributed memory implementation of the adaptive sampling configuration interaction method", The Journal of Chemical Physics 158, pp. 214109 (2023); DOI: 10.1063/5.0148650.

H. Pathak, A. Panyala, B. Peng, N. P. Bauman, E. Mutlu, J. J. Rehr, F. D. Vila, K. Kowalski, "Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green’s Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure", Journal of Chemical Theory and Computation 19 (8), pp. 2248–2257 (2023); DOI:10.1021/acs.jctc.3c00045.

S. Hirata, Y. Shigeta, S. S. Xantheas, R. J. Bartlett, "Helical organic and inorganic polymers", The Journal of Physical Chemistry virtual Special Issue (invited) "MQM 2022: The 10th Triennial Conference on Molecular Quantum Mechanics", The Journal of Physical Chemistry B 127, pp. 3556–3583 (2023); DOI:10.1021/acs.jpcb.3c00620.

T. Depastas, G. A. Souliotis, D. Tzeli, and S. S. Xantheas, "Many-body expansion for light nuclear systems", Physical Review C 107, 044004 (2023); DOI:10.1103/PhysRevC.00.004000.

T. H. Dunning, Jr., M. S. Gordon and S. S. Xantheas, "The nature of the chemical bond", invited Editorial, The Journal of Chemical Physics 158, 130401 (2023); DOI:10.1063/5.0148500.

A. Shee, C.-N. Yeh, B. Peng, K. Kowalski, D. Zgid, "Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory", The Journal of Physical Chemistry Letters 14 (9), pp. 2416–2424 (2023); DOI:10.1021/acs.jpclett.2c03616.

J. P. Unsleber, H. Liu, L. Talirz, T. Weymuth, M. Mörchen, A. Grofe, D. Wecker, C. J. Stein, A. Panyala, B. Peng, K. Kowalski, M. Troyer, M. Reiher, "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation", The Journal of Chemical Physics 158 (8), 084803 (2023); DOI:10.1063/5.0136526.

M. Matoušek, M. Hapka, L. Veis, K. Pernal, "Toward more accurate adiabatic connection approach for multireference wave functions", The Journal of Chemical Physics 158 (5), 054105 (2023); DOI:10.1063/5.0131448.

M. Máté, K. Petrov, S. Szalay, Ö. Legeza, "Compressing multireference character of wave functions via fermionic mode optimization", Journal of Mathematical Chemistry 61, pp. 362–375 (2023); DOI:10.1007/s10910-022-01379-y.

K. M. Herman and S. S. Xantheas, "A Formulation of the Many-Body Expansion (MBE) for Periodic Systems: Application to Several Ice Phases", The Journal of Physical Chemistry Letters 14 (4), pp. 989–999 (2023); DOI:10.1021/acs.jpclett.2c03822.

P. Beran, K. Pernal, F. Pavošević, and L. Veis, ”Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding”, The Journal of Physical Chemistry Letters 14 (3), pp. 716–722 (2023); DOI:10.1021/acs.jpclett.2c03298.

P. Golub, A. Antalik, P. Beran, J. Brabec, ”Mutual information prediction for strongly correlated systems”, Chemical Physics Letters 813, 140297 (2023); DOI:10.1016/j.cplett.2023.140297.

K. M. Herman , E. Aprà and S. S. Xantheas, "A critical comparison of CH…π versus π…π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods", Physical Chemistry Chemical Physics 25 (6), pp. 4824–4838 (2023); DOI:10.1039/D2CP04335A.

2022

A. Bagusetty, A. Panyala, G. Brown and J. Kirk, "Towards Cross-Platform Portability of Coupled-Cluster Methods with Perturbative Triples using SYCL", 2022 IEEE/ACM International Workshop on Performance, Portability and Productivity in HPC (P3HPC), pp. 81-88, Dallas, TX, USA (2022); DOI:10.1109/p3hpc56579.2022.00013.

G. Barcza, M. A. Werner, G. Zarand, Ö. Legeza, T. Szilvasi, ”Toward large-scale restricted active space calculations inspired by the Schmidt decomposition”, The Journal of Physical Chemistry A 126 (51), pp. 9709–9718 (2022); DOI:10.1021/acs.jpca.2c05952.

F. Gebhard, K. Bauerbach, Ö. Legeza, "Accurate localization of Kosterlitz-Thouless-type quantum phase transitions for one-dimensional spinless fermions", Physical Review B 106, 205133 (2022); DOI:10.1103/PhysRevB.106.205133.

M. Z. Makoś, P. K. Gurunathan, S. Raugei, K. Kowalski, V. A. Glezakou, and R. Rousseau, "Modeling Absolute Redox Potentials of Ferrocene in the Condensed Phase", The Journal of Physical Chemistry Letters 13 (42), pp. 10005–10010 (2022); DOI:10.1021/acs.jpclett.2c02447.

G. Barcza, A. Pershin, A. Gali and Ö. Legeza, "Excitation spectra of fully correlated donor-acceptor complexes by density matrix renormalisation group", Molecular Physics 120, e2130834 (2022); DOI:10.1080/00268976.2022.2130834.

Saad Qadeer, G. D. Santis, P. Stinis and S. S. Xantheas, “Vibrational Levels of a Generalized Morse Potential” The Journal of Chemical Physics 157, 144104 (2022); DOI:10.1063/5.0103433.

X. Ma, M. Rohdenburg, H. Knorke, S. Kawa, J. K. Liu, E. Aprà, K. R. Asmis, V. A. Azov, J. Laskin, C. Jenne, H. I.Kenttamaa and J. Warneke, "Binding of Saturated and Unsaturated C₆-Hydrocarbons to the Electrophilic Anion [B₁₂Br₁₁]⁻: A Systematic Mechanistic Study", Physical Chemistry Chemical Physics 24 (36), pp. 21759–21772 (2022); DOI:10.1039/d2cp01042a.

J. Kovács, A. T. Kruppa, P. Salamon, Ö. Legeza, G. Zaránd, "Entanglement and seniority", Physical Review C 106, pp. 024303 (2022); DOI:10.1103/PhysRevC.106.024303.

M. Máté, K. Petrov, S. Szalay, Ö. Legeza, "Compressing multireference character of wave functions via fermionic mode optimization", Journal of Mathematical Chemistry 60, (2022); DOI:10.1007/s10910-022-01379-y.

V. Prabhakaran, J. Romo, A. Bhattarai, K. George, Z. M. Norberg, D. Kalb, E. Aprà, P. A. Kottke, A. Fedorov, P. Z. El-Khoury, G. E. Johnson, J. Laskin, "Integrated Photoelectrochemical Energy Storage Cells Prepared by Benchtop Ion Soft Landing", Chemical Communications 58, (2022); DOI:10.1039/D2CC02595G.

J. Mato, D. Tzeli and S. S. Xantheas, "The Many-Body Expansion for Metals I: The Alkaline Earth metals Be, Mg, and Ca" Special Issue "Nature of the Chemical Bond" (invited), The Journal of Chemical Physics 157, (2022); DOI:10.1063/5.0094598.

D. Mejia-Rodriguez, A. Kunitsa, E. Aprà, N. Govind, "Basis Set Selection for Molecular Core-Level GW Calculations" Journal of Chemical Theory and Computation 18 (8), pp. 4919–4926 (2022); DOI:10.1021/acs.jctc.2c00247.

F. D. Vila, J. J. Rehr, H. Pathak, B. Peng, A. Panyala, E. Mutlu, N. P. Bauman, K. Kowalski, "Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer", The Journal of Chemical Physics 157, pp. 044101 (2022); DOI:10.1063/5.0099192.

L. T. Xu and T. H. Dunning, Jr., "Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)", Special Issue "Nature of the Chemical Bond" (invited), The Journal of Chemical Physics 157, pp. 014107 (2022); DOI:10.1063/5.0093414.

K. M. Herman, A. J. Stone and S. S. Xantheas, "A Classical Model for 3-body Interactions in Aqueous Ionic Systems", Special Issue "Nature of the Chemical Bond" (invited), selected to appear in the American Institute of Physics (AIP) Showcase on "Kudos", The Journal of Chemical Physics 157, pp. 024101 (2022); DOI:10.1063/5.0095739.

D. Tzeli and S. S. Xantheas, "Breaking Covalent Bonds in the Context of the Many-Body Expansion (MBE): I. The purported "first row anomaly" in XH_n (X = C, Si, Ge, Snl n= 1-4)", Special Issue "Nature of the Chemical Bond" (invited), The Journal of Chemical Physics 156, pp. 244303 (2022); DOI:10.1063/5.0095329.

S. Hirata, "Nonvanishing quadrature derivatives in the analytical gradients of density functional energies in crystals and helices", Peter Gill Special Issue (invited), Molecular Physics, e2086500 (2022); DOI:10.1080/00268976.2022.2086500.

J. C. Cruz, J. Garza, T. Yanai, S. Hirata, "Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method", The Journal of Chemical Physics 156, pp. 224102 (2022); DOI:10.1063/5.0091973.

C. P. Moca, M. A. Werner, Ö. Legeza, T. Prosen, M. Kormos, G. Zaránd, "Simulating Lindbladian evolution with non-abelian symmetries: Ballistic front propagation in the SU(2) Hubbard model with a localized loss", Physical Review B 105, pp. 195144 (2022); DOI:10.1103/PhysRevB.105.195144.

S. Hirata, "General solution to the Kohn-Luttinger nonconvergence problem", Chemical Physics Letters 800, pp. 139668 (2022); DOI:10.1016/j.cplett.2022.139668.

P. Pokhilko, C.-N. Yeh, D. Zgid, "Iterative subspace algorithms for finite-temperature solution of Dyson equation" The Journal of Chemical Physics 156, pp. 094101 (2022); DOI:10.1063/5.0082586.

G. Friesecke, B. R. Graswald, Ö. Legeza, "Exact matrix product state representation and convergence of a fully correlated electronic wavefunction in the infinite basis limit", Physical Review B 105, pp. 165144 (2022); DOI:10.1103/PhysRevB.105.165144.

F. D. Vila, K. Kowalski, B. Peng, J. J. Kas, J. J. Rehr, “Real-time equation-of-motion CCSD cumulant Green's function”, Journal of Chemical Theory and Computation 18 (3), pp. 1799–1807 (2022); DOI:10.1021/acs.jctc.1c01179.

C. Mejuto-Zaera, D. Tzeli, D. Williams-Young, N. M. Tubman, M. Matoušek, J. Brabec, L. Veis, S. S. Xantheas, W. A. de Jong, ”The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes”, Journal of Chemical Theory and Computation 18 (2), pp. 687-702 (2022); DOI:10.1021/acs.jctc.1c00830.

A. Shee, C.-N. Yeh and D. Zgid, ”Exploring Coupled Cluster Green’s function as a method for treating system and environment in Green’s function embedding methods”, Journal of Chemical Theory and Computation 18 (2), pp. 664-676 (2022); DOI:10.1021/acs.jctc.1c00712.

A. Leszczyk, M. Máté, Ö. Legeza, K. Boguslawski, ”Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost”, Journal of Chemical Theory and Computation 18 (1), pp. 96-117 (2022); DOI:10.1021/acs.jctc.1c00284.

2021

D. Tzeli, S. Raugei, S. S. Xantheas, ”Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH₃)₄]^q, q = −2, −1, +2, +3”, Journal of Chemical Theory and Computation 17 (10), pp. 6080-6091 (2021); DOI:10.1021/acs.jctc.1c00485.

S. Hirata, ”Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, grand canonical and canonical ensembles”, The Journal of Chemical Physics 155 (9), pp. 094106 (2021); DOI:10.1063/5.0061384.

C.-N. Yeh, A. Shee and D. Zgid, ”Testing the Green's function coupled cluster singles and doubles impurity solver on real materials within the framework of self-energy embedding theory”, Physical Review B 103 (15), pp. 155158 (2021); DOI:10.1103/PhysRevB.103.155158.

A. E. Doran, D. L. Qiu, and S. Hirata, ”Monte Carlo MP2-F12 for Noncovalent Interactions: The C₆₀ Dimer”, The Journal of Physical Chemistry A 125 (33), pp. 7344-7351 (2021); DOI:10.1021/acs.jpca.1c05021.

C. Krumnow, L. Veis, J. Eisert, O. Legeza, ”Effective dimension reduction with mode transformations: Simulating two-dimensional fermionic condensed matter systems”, Physical Review B 104, pp. 075137 (2021); DOI:10.1103/PhysRevB.104.075137.

J. P. Heindel, K. M. Herman, E. Aprà, and S. S. Xantheas, ”Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH₄, CO₂ and H₂S in (H₂O)₂₀ Cages”, The Journal of Physical Chemistry Letters 12 (31), pp. 7574–7582 (2021); DOI:10.1021/acs.jpclett.1c01884.

T. H. Dunning Jr. and L. T. Xu, ”Nature of the Bonding in the Bifluoride Anion, FHF^–”, The Journal of Physical Chemistry Letters 12 (30), pp. 7293–7298 (2021); DOI:10.1021/acs.jpclett.1c02123.

B. C. Cooper, L. N. Koulias, D. R. Nascimento, X. Li, and A. E. DePrince, ”Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory”, The Journal of Physical Chemistry A 125 (24), pp. 5438-5447 (2021); DOI:10.1021/acs.jpca.1c01102.

T. Zhang, X. Liu, E. F. Valeev, and X. Li, ”Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals”, The Journal of Physical Chemistry A 125 (19), pp. 4258-4265 (2021); DOI:10.1021/acs.jpca.1c02317.

A. Grofe, J. Gao, and X. Li, ”Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF”, The Journal of Chemical Physics 155, pp. 014103 (2021); DOI:10.1063/5.0054227.

X. Qin and S. Hirata, ”Finite-temperature vibrational full configuration interaction”, Molecular Physics 119, pp. e1949503 (2021); DOI:10.1080/00268976.2021.1949503.

A. Pershin, G. Barcza, Ö. Legeza, A. Gali, "Highly tunable magneto-optical response form MgV color centers in diamond", Nature Physics Journal Quantum information 7, pp. 99 (2021); DOI:10.1038/s41534-021-00439-6.

T. H. Dunning Jr., L. T. Xu, D. L. Cooper, and P. B. Karadakov, “Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds”, The Journal of Physical Chemistry A 125 (10), pp. 2021–2050 (2021); DOI:10.1021/acs.jpca.0c10472.

A. E. Doran and S. Hirata, “Stochastic evaluation of fourth-order many-body perturbation energies”, The Journal of Chemical Physics 154 (13), pp. 134114 (2021); DOI:10.1063/5.0047798.

B. Peng, A. Panyala, K. Kowalski, S. Krishnamoorthy, “GFCCLib: Scalable and Efficient Coupled-Cluster Green's Function Library for Accurately Tackling Many Body Electronic Structure Problems”, Computer Physics Communications 265, pp. 108000; (2021) DOI:10.1016/j.cpc.2021.108000.

K. M. Herman, J. P. Heindel and S. S. Xantheas, “The Many-Body Expansion for Aqueous Systems Revisited: III. Hofmeister ion - water interactions”, Physical Chemistry Chemical Physics 23 (19), pp. 11196-11210 (2021); DOI:10.1039/D1CP00409C.

J. P. Heindel and S. S. Xantheas, “The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion–Water Interactions”, Journal of Chemical Theory and Computation 17 (4), pp. 2200–2216 (2021); DOI:10.1021/acs.jctc.0c01309.

Barczag G, V Ivády, T Szilvási, M Vörös, L Veis, Á Gali, and Ö Legeza. 2021. “DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride”, Journal of Chemical Theory and Computation 17, DOI:10.1021/acs.jctc.0c00809.

Brabec J, J Brandejs, K Kowalski, S Xantheas, Ö Legeza, and L Veis. 2021. “Massively Parallel Quantum Chemical Density Matrix Renormalization Group Method,” Journal of Computational Chemistry 42, DOI:10.1002/jcc.26476.

Kruppa AT, J Kovács, P Salamon and Ö Legeza. 2021 “Entanglement and Correlation in Two-Nucleon Systems”, Journal of Physics G: Nuclear and Particle Physics 48:025107, DOI:10.1088/1361-6471/abc2dd.