Items where Author is "Barcza, Gergely"

Article

Barcza, Gergely and Werner, Miklós Antal and Zaránd, Gergely Attila and Pershin, Anton and Benedek, Zsolt and Legeza, Örs and Szilvási, Tibor (2022) Toward Large-Scale Restricted Active Space Calculations Inspired by the Schmidt Decomposition. JOURNAL OF PHYSICAL CHEMISTRY A, 126. pp. 9709-9718. ISSN 1089-5639

Barcza, Gergely (2022) Gépi tanulás a számításos kvantumkémiában. MAGYAR KÉMIAI FOLYÓIRAT - KÉMIAI KÖZLEMÉNYEK (1997-), 128 (1). pp. 29-34. ISSN 1418-9933

Benedek, Zsolt and Tímár, Paula and Szilvasi, T. and Barcza, Gergely (2022) Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn-Sham orbitals be more beneficial than Hartree-Fock orbitals? JOURNAL OF COMPUTATIONAL CHEMISTRY, 43 (32). pp. 2103-2120. ISSN 0192-8651

Barcza, Gergely and Ivády, Viktor and Szilvási, T. and Vörös, M. and Veis, L. and Gali, Ádám and Legeza, Örs (2021) DMRG on Top of Plane-Wave Kohn-Sham Orbitals: A Case Study of Defected Boron Nitride. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17 (2). pp. 1143-1154. ISSN 1549-9618

Barcza, Gergely and Ivády, Viktor and Szilvási, Tibor and Vörös, Márton and Veis, Libor and Gali, Ádám and Legeza, Örs (2021) DMRG on top of plane-wave Kohn-Sham orbitals: case study of defected boron nitride. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618

Szalay, Szilárd and Zimborás, Zoltán and Máté, Mihály and Barcza, Gergely and Schilling, Christian and Legeza, Örs (2021) Fermionic systems for quantum information people. JOURNAL OF PHYSICS A: MATHEMATICAL AND THEORETICAL. pp. 1-62. ISSN 1751-8113 (print); 1751-8121 (online) (In Press)

Szalay, Szilárd and Zimborás, Zoltán and Máté, Mihály and Barcza, Gergely and Schilling, C. and Legeza, Örs (2021) Fermionic systems for quantum information people. JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 54 (39). ISSN 1751-8113

Pershin, Anton and Barcza, Gergely and Legeza, Örs and Gali, Ádám (2021) Highly tunable magneto-optical response from magnesium-vacancy color centers in diamond. NPJ QUANTUM INFORMATION. ISSN 2056-6387

Ivády, Viktor and Barcza, Gergely and Thiering, Gergő and Li, Song and Hamdi, Hanen and Chou, Jyh-Pin and Legeza, Örs and Gali, Ádám (2020) Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride. npj Computational Materials. ISSN 2057-3960

Barcza, Gergely and Bauerbach, Kevin and Eickhoff, Fabian and Anders, Frithjof and Gebhard, Florian and Legeza, Örs (2020) Symmetric single-impurity Kondo model on a tight-binding chain: Comparison of analytical and numerical ground-state approaches. PHYSICAL REVIEW B CONDENSED MATTER AND MATERIALS PHYSICS, 101 (7). No.-075132. ISSN 1098-0121

Ivády, Viktor and Barcza, Gergely and Thiering, Gergő and Li, S. and Hamdi, Hanen and Chou, Jyh-Pin and Legeza, Örs and Gali, Ádám (2020) Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride. NPJ COMPUTATIONAL MATERIALS, 6 (1). ISSN 2057-3960

Barcza, Gergely and Gebhard, Florian and Linneweber, Thorben and Legeza, Örs (2019) Ground-state properties of the symmetric single-impurity Anderson model on a ring from density-matrix renormalization group, Hartree-Fock, and Gutzwiller theory. PHYSICAL REVIEW B, 99. No.-165130. ISSN 2469-9950

Máté, Mihály and Barcza, Gergely and Szalay, Szilárd and Legeza, Örs (2019) Molekulákba kódolt kvantuminformáció: átmenetifém-klaszterek elektronszerkezete. MAGYAR KÉMIAI FOLYÓIRAT - KÉMIAI KÖZLEMÉNYEK (1997-), 125 (3). pp. 111-115. ISSN 1418-9933

Brandejs, Jan and Veis, Libor and Szalay, Szilárd and Barcza, Gergely and Pittner, Jiri and Legeza, Örs (2019) Quantum information-based analysis of electron-deficient bonds. JOURNAL OF CHEMICAL PHYSICS, 150. No.-204117. ISSN 0021-9606

Fertitta, E. and Koch, D. and Paulus, B. and Barcza, Gergely and Legeza, Örs (2018) Towards a multiconfigurational method of increments. MOLECULAR PHYSICS, 116 (11). pp. 1471-1482. ISSN 0026-8976

Szirmai, Edina and Barcza, Gergely and Sólyom, Jenő and Legeza, Örs (2017) Interplay between exotic superfluidity and magnetism in a chain of four-component ultracold atoms. PHYSICAL REVIEW A, 95 (1). ISSN 2469-9926

Timár, M. and Barcza, Gergely and Gebhard, F. and Legeza, Örs (2017) Optical phonons for Peierls chains with long-range Coulomb interactions. PHYSICAL REVIEW B, 95 (8). ISSN 2469-9950

Szalay, Szilárd and Barcza, Gergely and Veis, Libor and Szilvási, Tibor and Legeza, Örs (2017) The correlation theory of the chemical bond. SCIENTIFIC REPORTS. pp. 1-10. ISSN 2045-2322

Szalay, Szilárd and Barcza, Gergely and Szilvási, Tibor and Veis, Libor and Legeza, Örs (2017) The correlation theory of the chemical bond. SCIENTIFIC REPORTS, 7 (1). pp. 1-10. ISSN 2045-2322

Timár, M. and Barcza, Gergely and Gebhard, F. and Veis, L. and Legeza, Örs (2016) Hückel-Hubbard-Ohno modeling of π-bonds in ethene and ethyne with application to: Trans -polyacetylene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (28). pp. 18835-18845. ISSN 1463-9076

Zhao, Y. L. and Boguslawski, K. and Tecmer, P. and Duperrouzel, C. and Barcza, Gergely and Legeza, Örs (2015) Dissecting the bond-formation process of d(10)-metal-ethene complexes with multireference approaches. THEORETICAL CHEMISTRY ACCOUNTS, 134 (10). ISSN 1432-881X

Barcza, Gergely and Noack, R. M. and Sólyom, Jenő and Legeza, Örs (2015) Entanglement patterns and generalized correlation functions in quantum many-body systems. PHYSICAL REVIEW B, 92 (12). ISSN 2469-9950

Fertitta, E. and Paulus, B. and Barcza, Gergely and Legeza, Örs (2015) On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems via the complete active space method of increments. JOURNAL OF CHEMICAL PHYSICS, 143 (11). ISSN 0021-9606

Barcza, Gergely and Szirmai, Edina and Sólyom, Jenő and Legeza, Örs (2015) Phase separation of superfluids in the chain of four-component ultracold atoms. EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 224 (3). pp. 533-538. ISSN 1951-6355

Szalay, Szilárd and Pfeffer, Max and Murg, Valentin and Barcza, Gergely and Verstraete, Frank and Schneider, Reinhold and Legeza, Örs (2015) Tensor Product Methods and Entanglement Optimization for Ab Initio Quantum Chemistry. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115 (19). pp. 1342-1391. ISSN 0020-7608

Szalay, Szilárd and Pfeffer, M. and Murg, V. and Barcza, Gergely and Verstraete, F. and Legeza, Örs (2015) Tensor product methods and entanglement optimization for ab initio quantum chemistry. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115 (19). pp. 1342-1391. ISSN 0020-7608

Duperrouzel, C. and Tecmer, P. and Boguslawski, K. and Barcza, Gergely and Legeza, Örs (2015) A quantum informational approach for dissecting chemical reactions. CHEMICAL PHYSICS LETTERS, 621. pp. 160-164. ISSN 0009-2614

Fertitta, E. and Paulus, B. and Barcza, Gergely and Legeza, Örs (2014) Investigation of metal-insulator-like transition through the ab initio density matrix renormalization group approach. PHYSICAL REVIEW B, 90 (24). ISSN 2469-9950

Fertitta, Edoardo and Paulus, Beate and Barcza, Gergely and Legeza, Örs (2014) Investigation of metal–insulator-like transition through the ab initio density matrix renormalization group approach. PHYSICAL REVIEW B CONDENSED MATTER AND MATERIALS PHYSICS, 90 (24). pp. 1-21. ISSN 1098-0121

Nemes, Csaba and Barcza, Gergely and Nagy, Zoltán and Legeza, Örs and Szolgay, Péter (2014) The density matrix renormalization group algorithm on kilo-processor architectures: Implementation and trade-offs. COMPUTER PHYSICS COMMUNICATIONS, 185 (6). pp. 1570-1581. ISSN 0010-4655

Barcza, Gergely and Barford, W. and Gebhard, F. and Legeza, Örs (2013) Excited states in polydiacetylene chains: A density matrix renormalization group study. PHYSICAL REVIEW B, 87 (24). ISSN 2469-9950

Boguslawski, Katharina and Tecmer, Pawel and Barcza, Gergely and Legeza, Örs and Reiher, Markus (2013) Orbital Entanglement in Bond-Formation Processes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION (9). pp. 2959-2973. ISSN 1549-9618

Boguslawski, K. and Tecmer, P. and Barcza, Gergely and Legeza, Örs and Reiher, M. (2013) Orbital entanglement in bond-formation processes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (7). pp. 2959-2973. ISSN 1549-9618

Barcza, Gergely and Legeza, Örs and Noack, RM and Sólyom, Jenő (2012) Dimerized phase in the cross-coupled antiferromagnetic spin ladder. PHYSICAL REVIEW B, 86 (7). ISSN 2469-9950

Barcza, Gergely and Szirmai, Edina and Legeza, Örs and Sólyom, Jenő (2012) Emergence of mixed quintet superfluidity in the chain of partially polarized spin-3/2 ultracold atoms. Physical Review A, 86 (6). pp. 1-5. ISSN 1050-2947

Monograph

Sólyom, Jenő and Barcza, Gergely and Buchta, Krisztián and Fáth, Gábor and Legeza, Örs and Szirmai, Edina and Woynarovich, Ferenc (2012) Kvantumos fázisátalakulások alacsony dimenziós mágneses és fermionrendszerekben = Quantum phase transitions in low-dimensional magnetic and fermionic systems. Project Report. OTKA.