Péter R. Nagy

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All published works

Action	Title	Year	Authors
+ PDF Chat	Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications	2023	P. Bernát Szabó József Csóka Mihály Kállay Péter R. Nagy
+ PDF Chat	Interactions between large molecules pose a puzzle for reference quantum mechanical methods	2021	Yasmine S. Al-Hamdani Péter R. Nagy Andrea Zen Dennis L. Barton Mihály Kállay Jan Gerit Brandenburg Alexandre Tkatchenko
+ PDF Chat	Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling	2017	Zsolt Szekrényes Péter R. Nagy György Tarczay Laura Maggini Davide Bonifazi K. Kamarás
+	Tree tensor network state study of the ionic-neutral curve crossing of LiF	2014	V. Murg Frank Verstraete Reinhold Schneider Péter R. Nagy Örs Legeza

Common Coauthors

Coauthor	Papers Together
Mihály Kállay	2
Davide Bonifazi	1
Yasmine S. Al-Hamdani	1
Dennis L. Barton	1
Alexandre Tkatchenko	1
P. Bernát Szabó	1
György Tarczay	1
Andrea Zen	1
Laura Maggini	1
K. Kamarás	1
József Csóka	1
Örs Legeza	1
Valentin Murg	1
Jan Gerit Brandenburg	1
Reinhold Schneider	1
Frank Verstraete	1
Zsolt Szekrényes	1

Commonly Cited References

Action	Title	Year	Authors	# of times referenced
+ PDF Chat	Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded Porphyrins	2020	Nitai Sylvetsky Ambar Banerjee Mercedes Alonso Jan M. L. Martin	2
+ PDF Chat	Chemical accuracy from quantum Monte Carlo for the benzene dimer	2015	Sam Azadi R. E. Cohen	1
+ PDF Chat	Beyond the locality approximation in the standard diffusion Monte Carlo method	2006	Michele Casula	1
+ PDF Chat	Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited	2010	Michele Casula Saverio Moroni Sandro Sorella Claudia Filippi	1
+ PDF Chat	Continuum variational and diffusion quantum Monte Carlo calculations	2009	R. J. Needs M. D. Towler N. D. Drummond Pablo López Ríos	1
+ PDF Chat	Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts	2013	Gerald Knizia	1
+	Comparison of the boys and Pipek–Mezey localizations in the local correlation approach and automatic virtual basis selection	1993	James W. Boughton Péter Pulay	1
+ PDF Chat	Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures	2011	Biswajit Santra Jiří Klimeš Dario Alfè Alexandre Tkatchenko Ben Slater Angelos Michaelides Roberto Car Matthias Scheffler	1
+ PDF Chat	QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials	2009	Paolo Giannozzi Stefano Baroni Nicola Bonini Matteo Calandra Roberto Car Carlo Cavazzoni Davide Ceresoli G. Chiarotti Matteo Cococcioni Ismaïla Dabo	1
+ PDF Chat	Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step	2016	Andrea Zen Sandro Sorella M. J. Gillan Angelos Michaelides Dario Alfè	1
+	Toward Accurate Adsorption Energetics on Clay Surfaces	2016	Andrea Zen Loı̈c M. Roch Stephen J. Cox Xiao Liang Hu Sandro Sorella Dario Alfè Angelos Michaelides	1
+ PDF Chat	Long-Range Repulsion Between Spatially Confined van der Waals Dimers	2017	Mainak Sadhukhan Alexandre Tkatchenko	1
+ PDF Chat	How strongly do hydrogen and water molecules stick to carbon nanomaterials?	2017	Yasmine S. Al-Hamdani Dario Alfè Angelos Michaelides	1
+ PDF Chat	Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy	2017	Yasmine S. Al-Hamdani Mariana Rossi Dario Alfè Theodoros Tsatsoulis Benjamin Ramberger Jan Gerit Brandenburg Andrea Zen Georg Kresse Andreas Grüneis Alexandre Tkatchenko	1
+ PDF Chat	Efficient evaluation of three-center Coulomb integrals	2017	Gyula Samu Mihály Kállay	1
+ PDF Chat	Fast and accurate quantum Monte Carlo for molecular crystals	2018	Andrea Zen Jan Gerit Brandenburg Jiří Klimeš Alexandre Tkatchenko Dario Alfè Angelos Michaelides	1
+ PDF Chat	Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods	2019	Jan Gerit Brandenburg Andrea Zen Martin Fitzner Benjamin Ramberger Georg Kresse Theodoros Tsatsoulis Andreas Grüneis Angelos Michaelides Dario Alfè	1
+ PDF Chat	Assessing the accuracy of the Jastrow antisymmetrized geminal power in the <i>H</i>4 model system	2019	Claudio Genovese Antonella Meninno Sandro Sorella	1
+ PDF Chat	Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems	2019	Tonghao Shen Zhenyu Zhu Igor Ying Zhang Matthias Scheffler	1
+ PDF Chat	A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures	2019	Ke Liao Xin-Zheng Li Ali Alavi Andreas Grüneis	1
+ PDF Chat	<scp>TurboRVB</scp>: A many-body toolkit for <i>ab initio</i> electronic simulations by quantum Monte Carlo	2020	Kousuke Nakano Claudio Attaccalite Matteo Barborini Luca Capriotti Michele Casula Emanuele Coccia Mario Dagrada Claudio Genovese Ye Luo Guglielmo Mazzola	1
+ PDF Chat	Variational and diffusion quantum Monte Carlo calculations with the CASINO code	2020	R. J. Needs M. D. Towler N. D. Drummond Pablo López Ríos J. R. Trail	1
+ PDF Chat	<i>Ab initio</i> solution of the many-electron Schrödinger equation with deep neural networks	2020	David Pfau James S. Spencer Alexander Matthews W. M. C. Foulkes	1
+ PDF Chat	Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms	2020	Ashutosh Kumar Frank Neese Edward F. Valeev	1
+ PDF Chat	The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit	2018	Manoj K. Kesharwani Amir Karton Nitai Sylvetsky Jan M. L. Martin	1
+ PDF Chat	Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods	2007	Sandro Sorella Michele Casula Dario Rocca	1
+ PDF Chat	Pseudopotentials for correlated electron systems	2013	J. R. Trail R. J. Needs	1
+ PDF Chat	Quantum Monte Carlo with very large multideterminant wavefunctions	2016	Anthony Scemama Thomas Applencourt Emmanuel Giner Michel Caffarel	1
+ PDF Chat	Shape and energy consistent pseudopotentials for correlated electron systems	2017	J. R. Trail R. J. Needs	1
+ PDF Chat	<tt>QMCPACK</tt>: an open source<i>ab initio</i>quantum Monte Carlo package for the electronic structure of atoms, molecules and solids	2018	Jeongnim Kim Andrew Baczewski Todd D. Beaudet Anouar Benali M. Chandler Bennett M. Berrill Nick S. Blunt Edgar Josué Landinez Borda Michele Casula David M. Ceperley	1
+ PDF Chat	Long-range correlation energy calculated from coupled atomic response functions	2014	Alberto Ambrosetti Anthony M. Reilly Robert A. DiStasio Alexandre Tkatchenko	1
+ PDF Chat	Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg	2005	J. R. Trail R. J. Needs	1
+ PDF Chat	Deep-neural-network solution of the electronic Schrödinger equation	2020	Jan Hermann Zeno Schätzle Frank Noé	1
+ PDF Chat	A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface	2017	Theodoros Tsatsoulis Felix Hummel Denis Usvyat Martin Schütz George H. Booth Simon S. Binnie M. J. Gillan Dario Alfè Angelos Michaelides Andreas Grüneis	1
+ PDF Chat	A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias	2019	Andrea Zen Jan Gerit Brandenburg Angelos Michaelides Dario Alfè	1
+ PDF Chat	Norm-conserving Hartree–Fock pseudopotentials and their asymptotic behavior	2004	J. R. Trail R. J. Needs	1
+ PDF Chat	Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials	2021	Martin Stöhr Mainak Sadhukhan Yasmine S. Al-Hamdani Jan Hermann Alexandre Tkatchenko	1
+ PDF Chat	Multideterminant Wave Functions in Quantum Monte Carlo	2012	Miguel A. Morales Jeremy McMinis Bryan K. Clark Jeongnim Kim Gustavo E. Scuseria	1
+ PDF Chat	Interactions between large molecules pose a puzzle for reference quantum mechanical methods	2021	Yasmine S. Al-Hamdani Péter R. Nagy Andrea Zen Dennis L. Barton Mihály Kállay Jan Gerit Brandenburg Alexandre Tkatchenko	1
+ PDF Chat	The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes	2022	Emmanouil Semidalas Jan M. L. Martin	1
+	A Massively Parallel Tensor Contraction Framework for Coupled-Cluster Computations	2014	Edgar Solomonik Devin A. Matthews Jeff R. Hammond John F. Stanton James Demmel	1
+	Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms	2020	Ashutosh Kumar Frank Neese Edward F. Valeev	1
+	Performance of Localized-Orbital Coupled Cluster Approaches for the Conformational Energies of Longer n-alkane Chains	2022	Golokesh Santra Jan M. L. Martin	1
+ PDF Chat	S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods	2022	Golokesh Santra Emmanouil Semidalas Nisha Mehta Amir Karton Jan M. L. Martin	1
+ PDF Chat	Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer <i>n</i>-Alkane Chains	2022	Golokesh Santra Jan M. L. Martin	1
+ PDF Chat	Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization	2015	Anders S. Christensen Marcus Elstner Qiang Cui	1
+ PDF Chat	Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene	2015	Elaheh Mostaani N. D. Drummond Vladimir I. Fal’ko	1