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1

) by applying the density-matrix renormalization-group method and quantum information theory

Stemmle, Christian, Paulus, Beate, Legeza, Örs

Journal:

Physical Review A

Year:

2018

Language:

english

File:

PDF, 944 KB

english, 2018

2

Rigorous treatment of strong electronic correlations in polydiacetylene chains

Barcza, Gergely, Gebhard, Florian, Legeza, Örs

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 680 KB

english, 2013

3

Tensor product methods and entanglement optimization for ab initio quantum chemistry

Szalay, Szilárd, Pfeffer, Max, Murg, Valentin, Barcza, Gergely, Verstraete, Frank, Schneider, Reinhold, Legeza, Örs

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 2.67 MB

english, 2015

4

Accurate ab Initio Spin Densities

Boguslawski, Katharina, Marti, Konrad H., Legeza, Örs, Reiher, Markus

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 4.04 MB

english, 2012

5

Density-matrix spectra for integrable models

Ingo Peschel, Matthias Kaulke, Örs Legeza

Journal:

Annalen der Physik

Year:

1999

Language:

english

File:

PDF, 219 KB

english, 1999

6

Entanglement Measures for Single- and Multireference Correlation Effects

Boguslawski, Katharina, Tecmer, Pawel̷, Legeza, Örs, Reiher, Markus

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 1.42 MB

english, 2012

7

Density matrix renormalization group study of excitons in polydiacetylene chains

Barcza, Gergely, Legeza, Örs, Gebhard, Florian, Noack, Reinhard M.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 388 KB

english, 2010

8

Orbital Entanglement in Bond-Formation Processes

Boguslawski, Katharina, Tecmer, Paweł, Barcza, Gergely, Legeza, Örs, Reiher, Markus

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 3.18 MB

english, 2013

9

Excited states in polydiacetylene chains: A density matrix renormalization group study

Barcza, Gergely, Barford, William, Gebhard, Florian, Legeza, Örs

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 936 KB

english, 2013

10

Obituary.

Nemes, Csaba, Barcza, Gergely, Nagy, Zoltán, Legeza, Örs, Szolgay, Péter

Journal:

Year:

1929

Language:

english

File:

PDF, 186 KB

english, 1929

11

The density matrix renormalization group algorithm on kilo-processor architectures: Implementation and trade-offs

Nemes, Csaba, Barcza, Gergely, Nagy, Zoltán, Legeza, Örs, Szolgay, Péter

Journal:

Computer Physics Communications

Year:

2014

Language:

english

File:

PDF, 1.48 MB

english, 2014

12

Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds

Mottet, Matthieu, Tecmer, Paweł, Boguslawski, Katharina, Legeza, Örs, Reiher, Markus

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.91 MB

english, 2014

13

[IEEE 2013 European Conference on Circuit Theory and Design (ECCTD) - Dresden, Germany (2013.9.8-2013.9.12)] 2013 European Conference on Circuit Theory and Design (ECCTD) - Implementation trade-offs of the density matrix renormalization group algorithm on kilo-processor architectures

Nemes, Csaba, Barcza, Gergely, Nagy, Zoltan, Legeza, Ors, Szolgay, Peter

Year:

2013

Language:

english

File:

PDF, 294 KB

english, 2013

14

Phase diagram of magnetic ladders constructed from a composite-spin model

Legeza, Örs, Fáth, Gábor, Sólyom, Jen̋o

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 824 KB

english, 1997

15

Accuracy of the density-matrix renormalization-group method

Legeza, Örs, Fáth, Gábor

Journal:

Physical Review B

Year:

1996

Language:

english

File:

PDF, 217 KB

english, 1996

16

Stability of the Haldane phase in anisotropic magnetic ladders

Legeza, Örs, Sólyom, Jenö

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 153 KB

english, 1997

17

antiferromagnetic Heisenberg chain

Fáth, Gábor, Legeza, Örs, Lajkó, Péter, Iglói, Ferenc

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 151 KB

english, 2006

18

Entanglement production by independent quantum channels

Legeza, Örs, Gebhard, Florian, Rissler, Jörg

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 1.20 MB

english, 2006

19

A quantum informational approach for dissecting chemical reactions

Duperrouzel, Corinne, Tecmer, Paweł, Boguslawski, Katharina, Barcza, Gergely, Legeza, Örs, Ayers, Paul W.

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.29 MB

english, 2015

20

Communication: Four-component density matrix renormalization group

Knecht, Stefan, Legeza, Örs, Reiher, Markus

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 186 KB

english, 2014

21

Dissecting the bond-formation process ofd10-metal–ethene complexes with multireference approaches

Zhao, Yilin, Boguslawski, Katharina, Tecmer, Paweł, Duperrouzel, Corinne, Barcza, Gergely, Legeza, Örs, Ayers, Paul W.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2015

Language:

english

File:

PDF, 2.34 MB

english, 2015

22

Hückel--Hubbard-Ohno modeling of π -bonds in ethene and ethyne with application to trans-polyacetylene

Timár, Máté, Barcza, Gergely, Gebhard, Florian, Veis, Libor, Legeza, Ors

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.47 MB

english, 2016

23

Second-order Peierls transition in the spin-orbital Kumar-Heisenberg model

Brzezicki, Wojciech, Hagymási, Imre, Dziarmaga, Jacek, Legeza, Örs

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 899 KB

english, 2015

24

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Veis, Libor, Antalík, Andrej, Brabec, Jiri, Neese, Frank, Legeza, Ors, Pittner, Jiri

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 2.26 MB

english, 2016

25

Analysis of two-orbital correlations in wave functions restricted to electron-pair states

Boguslawski, Katharina, Tecmer, Paweł, Legeza, Örs

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 536 KB

english, 2016

26

Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Veis, Libor, Antalík, Andrej, Brabec, Jiří, Neese, Frank, Legeza, Örs, Pittner, Jiří

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 140 KB

english, 2017

27

On the multi-reference nature of plutonium oxides: PuO 22+ , PuO 2 , PuO 3 and PuO 2 (OH) 2

Boguslawski, Katharina, Réal, Florent, Tecmer, Paweł, Duperrouzel, Corinne, Gomes, André Severo Pereira, Legeza, Örs, Ayers, Paul W., Vallet, Valérie

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 8.82 MB

english, 2017

28

The correlation theory of the chemical bond

Szalay, Szilárd, Barcza, Gergely, Szilvási, Tibor, Veis, Libor, Legeza, Örs

Journal:

Scientific Reports

Year:

2017

Language:

english

File:

PDF, 2.11 MB

english, 2017

29

Optical phonons for Peierls chains with long-range Coulomb interactions

Timár, Máté, Barcza, Gergely, Gebhard, Florian, Legeza, Örs

Journal:

Physical Review B

Year:

2017

Language:

english

File:

PDF, 1.20 MB

english, 2017

30

T3NS: three-legged tree tensor network states

Gunst, Klaas, Verstraete, Frank, Wouters, Sebastian, Legeza, Ors, Van Neck, Dimitri

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 444 KB

english, 2018

31

The Intricate Case of Tetramethyleneethane: A FCIQMC Benchmark and Multireference Coupled Cluster Studies

Veis, Libor, Antalík, Andrej, Legeza, Ors, Alavi, Ali, Pittner, Jiri

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 804 KB

english, 2018

32

Role of the pair potential for the saturation of generalized Pauli constraints

Legeza, Örs, Schilling, Christian

Journal:

Physical Review A

Year:

2018

Language:

english

File:

PDF, 600 KB

english, 2018

33

Isolated Molecule of Iron(II)Phtalocyanine Exhibits Quintet Ground-State: A Nexus between Theory and Experiment

Hobza, Pavel, Nachtigallová, Dana, Antalík, Andrej, Lo, Rabindranath, Sedlák, Robert, Manna, Debashree, Tuček, Jiří, Ugolotti, Juri, Veis, Libor, Legeza, Örs, Pittner, Jiří, Zbořil, Radek

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.64 MB

english, 2018

34

An Isolated Molecule of Iron(II) Phthalocyanine Exhibits Quintet Ground-State: A Nexus between Theory and Experiment

Nachtigallová, Dana, Antalík, Andrej, Lo, Rabindranath, Sedlák, Robert, Manna, Debashree, Tuček, Jiří, Ugolotti, Juri, Veis, Libor, Legeza, Örs, Pittner, Jiří, Zbořil, Radek, Hobza, Pavel

Journal:

Chemistry - A European Journal

Year:

2018

File:

PDF, 5.20 MB

2018

35

Ground-state properties of the symmetric single-impurity Anderson model on a ring from density-matrix renormalization group, Hartree-Fock, and Gutzwiller theory

Barcza, Gergely, Gebhard, Florian, Linneweber, Thorben, Legeza, Örs

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 1.06 MB

english, 2019

36

Quantum information-based analysis of electron-deficient bonds

Brandejs, Jan, Veis, Libor, Szalay, Szilárd, Barcza, Gergely, Pittner, Jiří, Legeza, Örs

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.55 MB

english, 2019

37

Haldane chain: Numerical validation of the semi-semiclassical theory

Werner, Miklós Antal, Moca, Cătălin Paşcu, Legeza, Örs, Kormos, Márton, Zaránd, Gergely

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 1.17 MB

english, 2019

38

Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen)

Antalík, Andrej, Veis, Libor, Brabec, Jiří, Demel, Ondřej, Legeza, Örs, Pittner, Jiří

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.14 MB

english, 2019

39

Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen)

Antalík, Andrej, Veis, Libor, Brabec, Jiří, Demel, Ondřej, Legeza, Örs, Pittner, Jiří

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 2.14 MB

2019

40

Analysis of the Tailored Coupled-Cluster Method in Quantum Chemistry

Faulstich, Fabian M., Laestadius, Andre, Legeza, Örs, Schneider, Reinhold, Kvaal, Simen

Journal:

SIAM Journal on Numerical Analysis

Year:

2019

Language:

english

File:

PDF, 495 KB

english, 2019

41

Analysis of the Tailored Coupled-Cluster Method in Quantum Chemistry

Faulstich, Fabian M., Laestadius, Andre, Legeza, Örs, Schneider, Reinhold, Kvaal, Simen

Journal:

SIAM Journal on Numerical Analysis

Year:

2019

File:

PDF, 495 KB

2019

42

Ground state of Fe(II)-porphyrin model system corresponds to quintet: A DFT and DMRG-based tailored CC study

AntalÃk, Andrej, Nachtigallova, Dana, Lo, Rabindranath, MatouÅ¡ek, MikulÃ¡Å¡, Lang, Jakub, Legeza, Ors, Pittner, Jiri, Hobza, Pavel, Veis, Libor

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 2.19 MB

2020