Roberto Car

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All published works

Action	Title	Year	Authors
+ PDF Chat	Dynamic Metal-Support Interaction Dictates Cu Nanoparticle Sintering on Al$_2$O$_3$ Surfaces	2025	Jiayan Xu Shreeja Das Amar Deep Pathak A. K. Patra Sharan Shetty Detlef Hohl Roberto Car
+ PDF Chat	Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate	2024	Pinchen Xie Yixiao Chen E Weinan Roberto Car
+	Quantum effects in H-bond symmetrization and in thermodynamic properties of high pressure ice	2024	Marco Cherubini Lorenzo Monacelli Bingjia Yang Roberto Car Michele Casula Francesco Mauri
+ PDF Chat	Deuteration removes quantum dipolar defects from KDP crystals	2024	Bingjia Yang Pinchen Xie Roberto Car
+ PDF Chat	Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics; Application to the Hydrated Electron	2024	Rui Gao Yifan Li Roberto Car
+ PDF Chat	Ab initio generalized Langevin equation	2024	Pinchen Xie Roberto Car E Weinan
+ PDF Chat	Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations	2024	Chunyi Zhang Marcos F. Calegari Andrade Zachary K. Goldsmith Abhinav S. Raman Yifan Li Pablo M. Piaggi Xifan Wu Roberto Car Annabella Selloni
+ PDF Chat	Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice	2024	Marco Cherubini Lorenzo Monacelli Bingjia Yang Roberto Car Michele Casula Francesco Mauri
+	Enhanced deep potential model for fast and accurate molecular dynamics: application to the hydrated electron	2024	Ruiqi Gao Yifan Li Roberto Car
+	Critical behavior in a chiral molecular model	2023	Pablo M. Piaggi Roberto Car Frank H. Stillinger Pablo G. Debenedetti
+	Melting curves of ice polymorphs in the vicinity of the liquid–liquid critical point	2023	Pablo M. Piaggi Thomas E. Gartner Roberto Car Pablo G. Debenedetti
+ PDF Chat	DeePMD-kit v2: A software package for deep potential models	2023	Jinzhe Zeng Duo Zhang Denghui Lu Pinghui Mo Zeyu Li Yixiao Chen Marián Rynik Liang Huang Ziyao Li Shaochen Shi
+	Thermal Conductivity of Water at Extreme Conditions	2023	Cunzhi Zhang Marcello Puligheddu Linfeng Zhang Roberto Car Giulia Galli
+ PDF Chat	A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar	2023	Pablo M. Piaggi Annabella Selloni Athanassios Z. Panagiotopoulos Roberto Car Pablo G. Debenedetti
+	Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems	2023	Yixiao Chen Linfeng Zhang E Weinan Roberto Car
+	Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point	2023	Pablo M. Piaggi Thomas E. Gartner Roberto Car Pablo G. Debenedetti
+	DeePMD-kit v2: A software package for Deep Potential models	2023	Jinzhe Zeng Duo Zhang Denghui Lu Pinghui Mo Zeyu Li Yixiao Chen Marián Rynik Li'ang Huang Ziyao Li Shaochen Shi
+	Thermal Conductivity of Water at Extreme Conditions	2023	Cunzhi Zhang Marcello Puligheddu Linfeng Zhang Roberto Car Giulia Galli
+	A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar	2023	Pablo M. Piaggi Annabella Selloni Athanassios Panagiotopoulos Roberto Car Pablo G. Debenedetti
+	Critical behavior in a chiral molecular model	2023	Pablo M. Piaggi Roberto Car Frank H. Stillinger Pablo G. Debenedetti
+	Liquid-Liquid Transition in Water from First Principles	2022	Thomas E. Gartner Pablo M. Piaggi Roberto Car Athanassios Z. Panagiotopoulos Pablo G. Debenedetti
+	Homogeneous ice nucleation in an ab initio machine-learning model of water	2022	Pablo M. Piaggi Jack Weis Athanassios Z. Panagiotopoulos Pablo G. Debenedetti Roberto Car
+ PDF Chat	Viscosity in water from first-principles and deep-neural-network simulations	2022	Cesare Malosso Linfeng Zhang Roberto Car Stefano Baroni Davide Tisi
+	Many-body effects in the X-ray absorption spectra of liquid water	2022	Fujie Tang Zhenglu Li Chunyi Zhang Steven G. Louie Roberto Car Diana Y. Qiu Xifan Wu
+	Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations	2022	Sigbjørn Løland Bore Pablo M. Piaggi Roberto Car Francesco Paesani
+ PDF Chat	A deep potential model with long-range electrostatic interactions	2022	Linfeng Zhang Han Wang Maria Carolina Muniz Athanassios Z. Panagiotopoulos Roberto Car E Weinan
+	Ab initio multi-scale modeling of ferroelectrics: The case of PbTiO3	2022	Pinchen Xie Yixiao Chen E Weinan Roberto Car
+	Liquid-liquid transition in water from first principles	2022	Thomas E. Gartner Pablo M. Piaggi Roberto Car Athanassios Z. Panagiotopoulos Pablo G. Debenedetti
+	Ab Initio Generalized Langevin Equations	2022	Pinchen Xie Roberto Car E Weinan
+	Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems	2022	Yixiao Chen Linfeng Zhang E Weinan Roberto Car
+	Heat transport in liquid water from first-principles and deep neural network simulations	2021	Davide Tisi Linfeng Zhang Riccardo Bertossa Han Wang Roberto Car Stefano Baroni
+	Phase Diagram of a Deep Potential Water Model	2021	Linfeng Zhang Han Wang Roberto Car E Weinan
+ PDF Chat	Manifestations of metastable criticality in the long-range structure of model water glasses	2021	Thomas E. Gartner Salvatore Torquato Roberto Car Pablo G. Debenedetti
+	Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations	2021	Pablo M. Piaggi Roberto Car
+ PDF Chat	Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional	2021	Pablo M. Piaggi Athanassios Z. Panagiotopoulos Pablo G. Debenedetti Roberto Car
+	Data from "Manifestations of metastable criticality in glassy water-like models detected by large-scale structural properties"	2020	Thomas E. Gartner Salvatore Torquato Roberto Car Pablo G. Debenedetti
+	Monte Carlo Renormalization Group for Classical Lattice Models with Quenched Disorder	2020	Yantao Wu Roberto Car
+ PDF Chat	Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning	2020	Weile Jia Han Wang Mohan Chen Denghui Lu Lin Lin Roberto Car E Weinan Linfeng Zhang
+ PDF Chat	86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy	2020	Denghui Lu Han Wang Mohan Chen Lin Lin Roberto Car E Weinan Weile Jia Linfeng Zhang
+ PDF Chat	Continuous-time Monte Carlo renormalization group	2020	Yantao Wu Roberto Car
+ PDF Chat	Deep neural network for the dielectric response of insulators	2020	Linfeng Zhang Mohan Chen Xifan Wu Han Wang E Weinan Roberto Car
+ PDF Chat	Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations	2020	Pablo M. Piaggi Roberto Car
+ PDF Chat	Q<scp>uantum</scp> ESPRESSO toward the exascale	2020	Paolo Giannozzi Oscar Baseggio Pietro Bonfà Davide Brunato Roberto Car Ivan Carnimeo Carlo Cavazzoni Stefano de Gironcoli Pietro Delugas Fabrizio Ferrari Ruffino
+ PDF Chat	Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based <i>Ab Initio</i> Molecular Dynamics. 1. Theory, Algorithm, and Performance	2020	Hsin-Yu Ko Junteng Jia Biswajit Santra Xifan Wu Roberto Car Robert A. DiStasio
+ PDF Chat	Quantum momentum distribution and quantum entanglement in the deep tunneling regime	2020	Yantao Wu Roberto Car
+	Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning	2020	Weile Jia Han Wang Mohan Chen Denghui Lu Lin Lin Roberto Car E Weinan Linfeng Zhang
+	Critical Need for a National Initiative in Low Temperature Plasma Research	2020	P. C. Efthimion Igor Kaganovich Yevgeny Raitses Michael Keidar Hyo‐Chang Lee Mikhail N. Shneider Roberto Car
+ PDF Chat	Raman spectrum and polarizability of liquid water from deep neural networks	2020	Grace M. Sommers Marcos F. Calegari Andrade Linfeng Zhang Han Wang Roberto Car
+ PDF Chat	Isotope effects in liquid water via deep potential molecular dynamics	2019	Hsin-Yu Ko Linfeng Zhang Biswajit Santra Han Wang E Weinan Robert A. DiStasio Roberto Car
+ PDF Chat	Determination of the critical manifold tangent space and curvature with Monte Carlo renormalization group	2019	Yantao Wu Roberto Car
+	Deep neural network for Wannier function centers	2019	Linfeng Zhang Mohan Chen Xifan Wu Han Wang E Weinan Roberto Car
+	Monte Carlo Renormalization Group for Systems with Quenched Disorder	2019	Yantao Wu Roberto Car
+	Attacking the Strong and Weak Scaling Limits in Linear Scaling Hybrid Density Functional Theory	2019	Robert A. DiStasio Hsin-Yu Ko Junteng Jia Biswajit Santra Zachary M. Sparrow Álvaro Vázquez‐Mayagoitia Xifan Wu Roberto Car
+	Active learning of uniformly accurate interatomic potentials for materials simulation	2019	Linfeng Zhang De-Ye Lin Han Wang Roberto Car E Weinan
+ PDF Chat	Reliable and practical computational description of molecular crystal polymorphs	2019	Johannes Hoja Hsin-Yu Ko Marcus A. Neumann Roberto Car Robert A. DiStasio Alexandre Tkatchenko
+ PDF Chat	DeePCG: Constructing coarse-grained models via deep neural networks	2018	Linfeng Zhang Jiequn Han Han Wang Roberto Car E Weinan
+	Searching for crystal-ice domains in amorphous ices	2018	Fausto Martelli Nicolás Giovambattista Salvatore Torquato Roberto Car
+	Thermal expansion in dispersion-bound molecular crystals	2018	Hsin-Yu Ko Robert A. DiStasio Biswajit Santra Roberto Car
+ PDF Chat	Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics	2018	Linfeng Zhang Jiequn Han Han Wang Roberto Car E Weinan
+ PDF Chat	Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer	2018	Mohan Chen Lixin Zheng Biswajit Santra Hsin-Yu Ko Robert A. DiStasio Michael L. Klein Roberto Car Xifan Wu
+ PDF Chat	Local-order metric for condensed-phase environments	2018	Fausto Martelli Hsin-Yu Ko Erdal C. Oğuz Roberto Car
+ PDF Chat	Why does hydronium diffuse faster than hydroxide in liquid water	2018	Mohan Chen Lixin Zheng Biswajit Santra Hsin-Yu Ko Robert A. DiStasio Michael L. Klein Roberto Car Xifan Wu
+	End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems	2018	Linfeng Zhang Jiequn Han Han Wang Wissam A. Saidi Roberto Car E Weinan
+	Root-growth of boron nitride nanotubes: experiments and <i>ab initio</i> simulations	2018	Biswajit Santra Hsin-Yu Ko Yao‐Wen Yeh Fausto Martelli Igor Kaganovich Yevgeny Raitses Roberto Car
+	Deep Potential: A General Representation of a Many-Body Potential Energy Surface	2018	Jiequn Han Linfeng Zhang Roberto Car E Weinan
+	Notes on the Hybrid Monte Carlo Method	2017	Jeremy C. Palmer Amir Haji-Akbari Rakesh S. Singh Fausto Martelli Roberto Car Athanassios Z. Panagiotopoulos Pablo G. Debenedetti
+ PDF Chat	Variational Approach to Monte Carlo Renormalization Group	2017	Yantao Wu Roberto Car
+ PDF Chat	Large-Scale Structure and Hyperuniformity of Amorphous Ices	2017	Fausto Martelli Salvatore Torquato Nicolás Giovambattista Roberto Car
+ PDF Chat	Advanced capabilities for materials modelling with Quantum ESPRESSO	2017	Paolo Giannozzi Oliviero Andreussi Thomas Brumme O. Bunău Marco Buongiorno Nardelli Matteo Calandra Roberto Car Carlo Cavazzoni Davide Ceresoli Matteo Cococcioni
+ PDF Chat	Ab initio theory and modeling of water	2017	Mohan Chen Hsin-Yu Ko Richard C. Remsing Marcos F. Calegari Andrade Biswajit Santra Zhaoru Sun Annabella Selloni Roberto Car Michael L. Klein John P. Perdew
+ PDF Chat	Migration of a carbon adatom on a charged single-walled carbon nanotube	2017	Longtao Han Predrag Krstić Igor Kaganovich Roberto Car
+ PDF Chat	Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces	2017	Yuxiang Mo Roberto Car Viktor N. Staroverov Gustavo E. Scuseria Jianmin Tao
+ PDF Chat	In situ Characterization of Nanoparticles Using Rayleigh Scattering	2017	Biswajit Santra Mikhail N. Shneider Roberto Car
+	Notes on the Hybrid Monte Carlo Method	2017	Jeremy C. Palmer Amir Haji‐Akbari Rakesh S. Singh Fausto Martelli Roberto Car Athanassios Z. Panagiotopoulos Pablo G. Debenedetti
+ PDF Chat	Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes	2016	Yuxiang Mo Guocai Tian Roberto Car Viktor N. Staroverov Gustavo E. Scuseria Jianmin Tao
+ PDF Chat	A well-scaling natural orbital theory	2016	Ralph Gebauer Morrel H. Cohen Roberto Car
+ PDF Chat	Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model	2016	Cheng-Chien Chen Lukas Muechler Roberto Car Titus Neupert Joseph Maciejko
+	Evidence for a fermionic symmetry-protected topological phase in a two-dimensional Hubbard model	2016	Cheng-Chien Chen Lukas Muechler Roberto Car Titus Neupert Joseph Maciejko
+ PDF Chat	Inverse design of disordered stealthy hyperuniform spin chains	2016	Eli Chertkov Robert A. DiStasio Ge Zhang Roberto Car Salvatore Torquato
+	Topological metals from band inversion	2016	Lukas Muechler A. Alexandradinata Titus Neupert Roberto Car
+ PDF Chat	Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions	2015	Martin A. Blood-Forsythe Thomas Markovich Robert A. DiStasio Roberto Car Alán Aspuru‐Guzik
+ PDF Chat	Local structure analysis in <i>ab initio</i> liquid water	2015	Biswajit Santra Robert A. DiStasio Fausto Martelli Roberto Car
+ PDF Chat	Möbius molecules and fragile Mott insulators	2014	Lukas Muechler Joseph Maciejko Titus Neupert Roberto Car
+ PDF Chat	The individual and collective effects of exact exchange and dispersion interactions on the <i>ab initio</i> structure of liquid water	2014	Robert A. DiStasio Biswajit Santra Zhaofeng Li Xifan Wu Roberto Car
+	Response to Comment [arXiv:1407.6854] on Palmer et al., Nature, 510, 385, 2014	2014	Jeremy C. Palmer Pablo G. Debenedetti Roberto Car Athanassios Z. Panagiotopoulos
+ PDF Chat	On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures	2013	Biswajit Santra Jiří Klimeš Alexandre Tkatchenko Dario Alfè Ben Slater Angelos Michaelides Roberto Car Matthias Scheffler
+	Correlated Electron Calculations with Hartree-Fock Scaling	2013	Ralph Gebauer Morrel H. Cohen Roberto Car
+	A favorably-scaling natural-orbital functional theory based on higher-order occupation probabilities	2013	Ralph Gebauer Morrel H. Cohen Roberto Car
+ PDF Chat	Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice	2012	Lingzhu Kong Xifan Wu Roberto Car
+ 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
+ PDF Chat	Momentum distribution, vibrational dynamics, and the potential of mean force in ice	2011	Lin Lin Joseph A. Morrone Roberto Car Michele Parrinello
+	Momentum distribution, vibrational dynamics and the potential energy surface in ice	2011	Lin Lin Joseph A. Morrone Roberto Car Michele Parrinello
+ PDF Chat	Displaced Path Integral Formulation for the Momentum Distribution of Quantum Particles	2010	Lin Lin Joseph A. Morrone Roberto Car Michele Parrinello
+ PDF Chat	X-Ray Absorption Signatures of the Molecular Environment in Water and Ice	2010	Wei Chen Xifan Wu Roberto Car
+	The isotope-effect in the phase transition of KDP: New insights from ab initio path-integral simulations	2010	Varadharajan Srinivasan Roberto Car Daniel Sebastiani
+	The isotope-effect in the phase transition of KDP: New insights from ab initio path-integral simulations	2010	Varadharajan Srinivasan Roberto Car Daniel Sebastiani
+ PDF Chat	Hybrid density functional calculations of the band gap of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Ga</mml:mtext></mml:mrow><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mrow><mml:mtext>In</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:mtext>N</mml:mtext></mml:mrow></mml:math>	2009	Xifan Wu Eric J. Walter Andrew M. Rappe Roberto Car Annabella Selloni
+ 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
+	Theory of tunneling transport in periodic chains	2009	Emil Prodan Roberto Car
+ PDF Chat	Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space	2009	Joseph A. Morrone Lin Lin Roberto Car
+ PDF Chat	Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems	2009	Lin Lin Jianfeng Lu Roberto Car E Weinan
+	Simple Illustration of Partition Theory	2009	Adam Wasserman Morrel H. Cohen Kieron Burke Roberto Car
+ PDF Chat	Charge Transfer in Partition Theory	2009	Morrel H. Cohen Adam Wasserman Roberto Car Kieron Burke
+ PDF Chat	Order-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>N</mml:mi></mml:math>implementation of exact exchange in extended insulating systems	2009	Xifan Wu Annabella Selloni Roberto Car
+ PDF Chat	Nuclear Quantum Effects in Water	2008	Joseph A. Morrone Roberto Car
+ PDF Chat	Band alignment in molecular devices: Influence of anchoring group and metal work function	2008	Jianguo Wang Emil Prodan Roberto Car Annabella Selloni
+ PDF Chat	Role of dipolar correlations in the infrared spectra of water and ice	2008	Wei Chen Manu Sharma Raffaele Resta Giulia Galli Roberto Car
+ PDF Chat	Tunneling Conductance of Amine-Linked Alkyl Chains	2008	Emil Prodan Roberto Car
+ PDF Chat	Density functional calculations of nanoscale conductance	2008	Max Koentopp Connie Chang Kieron Burke Roberto Car
+ PDF Chat	dc conductance of molecular wires	2007	Emil Prodan Roberto Car
+ PDF Chat	First‐principles study of density, viscosity, and diffusion coefficients of liquid MgSiO<sub>3</sub> at conditions of the Earth's deep mantle	2007	Jiandi Wan T. S. Duffy Sandro Scandolo Roberto Car
+	Statistical models for the microstructural evolution in irradiated metals and alloys	2005	David J. Srolovitz Jörg Rottler Roberto Car
+ PDF Chat	Point defect dynamics in bcc metals	2005	Jörg Rottler David J. Srolovitz Roberto Car
+	First principles study of density, viscosity, and diffusion coefficients of liquid MgSiO3 at conditions of the Earth's deep mantle	2005	Jones T. K. Wan T. S. Duffy Sandro Scandolo Roberto Car
+	Density functional theory of dissipative systems	2004	Kieron Burke Roberto Car Ralph Gebauer
+ PDF Chat	Current in Open Quantum Systems	2004	Ralph Gebauer Roberto Car
+ PDF Chat	Kinetic theory of quantum transport at the nanoscale	2004	Ralph Gebauer Roberto Car
+	Strongly non-Arrhenius self-interstitial diffusion in vanadium	2004	Luis A. Zepeda-Ruiz Jörg Rottler Seungwu Han Graeme J. Ackland Roberto Car David J. Srolovitz
+ PDF Chat	First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems	2004	Paolo Giannozzi Filippo De Angelis Roberto Car
+	Density functional theory of dissipative systems	2004	Kieron Burke Roberto Car Ralph Gebauer
+	A Dynamical Approach to Electron Transport	2003	Ralph Gebauer Roberto Car
+ PDF Chat	Theory of Quantum Annealing of an Ising Spin Glass	2002	Giuseppe E. Santoro Roman Martoňák Erio Tosatti Roberto Car
+	Pressure Induced Transitions in SiO_2	2000	Andrea Trave Alfredo Pasquarello Roberto Car
+ PDF Chat	First principles study of adsorbed Cun (n=1–4) microclusters on MgO(100): Structural and electronic properties	1998	V. Musolino Annabella Selloni Roberto Car
+	Amorphous indium phosphide from first principles	1997	Laurent J. Lewis Alessandro De Vita Roberto Car
+ PDF Chat	First-Principles Study of Excitonic Self-Trapping in Diamond	1995	Francesco Mauri Roberto Car
+ PDF Chat	Acceleration schemes for<i>ab initio</i>molecular-dynamics simulations and electronic-structure calculations	1994	F. Tassone Francesco Mauri Roberto Car
+	High-energy, Rytov, eikonal expansions	1977	Roberto Car G. M. Cicuta D. Zanon Francesco Riva
+ PDF Chat	Erratum: Optimal factor group for nonsymmorphic space groups	1976	Roberto Car G. Ciucci L. Quartapelle
+	Erratum: Optimal factor group for nonsymmorphic space groups (Journal of Mathematical Physics (1976) 17 (1051))	1975	Roberto Car G. Ciucci L. Quartapelle

Common Coauthors

Coauthor	Papers Together
Linfeng Zhang	22
E Weinan	20
Pablo G. Debenedetti	15
Han Wang	15
Xifan Wu	14
Biswajit Santra	14
Pablo M. Piaggi	14
Robert A. DiStasio	12
Hsin-Yu Ko	11
Ralph Gebauer	10
Athanassios Z. Panagiotopoulos	9
Lin Lin	8
Mohan Chen	8
Annabella Selloni	8
Fausto Martelli	7
Jiequn Han	6
Thomas E. Gartner	6
Francesco Mauri	6
Yantao Wu	6
Yixiao Chen	6
Kieron Burke	5
Pinchen Xie	5
Joseph A. Morrone	5
Morrel H. Cohen	5
Stefano Baroni	5
Salvatore Torquato	5
Denghui Lu	5
Titus Neupert	4
Davide Tisi	4
Lukas Muechler	4
Paolo Giannozzi	4
Emil Prodan	4
Yifan Li	3
Nicola Marzari	3
Jörg Rottler	3
Marcos F. Calegari Andrade	3
Jeremy C. Palmer	3
Renata M. Wentzcovitch	3
Carlo Cavazzoni	3
Sandro Scandolo	3
Sigbjørn Løland Bore	3
Michael L. Klein	3
David J. Srolovitz	3
Jiayan Xu	3
Bingjia Yang	3
Stefano de Gironcoli	3
Joseph Maciejko	3
Alexandre Tkatchenko	3
Giulia Galli	3
Igor Kaganovich	3

Commonly Cited References

Action	Title	Year	Authors	# of times referenced
+ PDF Chat	Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics	2018	Linfeng Zhang Jiequn Han Han Wang Roberto Car E Weinan	25
+	DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics	2018	Han Wang Linfeng Zhang Jiequn Han E Weinan	22
+ PDF Chat	Ab initio theory and modeling of water	2017	Mohan Chen Hsin-Yu Ko Richard C. Remsing Marcos F. Calegari Andrade Biswajit Santra Zhaoru Sun Annabella Selloni Roberto Car Michael L. Klein John P. Perdew	15
+ 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	15
+ PDF Chat	Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons	2010	Albert P. Bartók M. C. Payne Risi Kondor Gábor Cśanyi	15
+ PDF Chat	Strongly Constrained and Appropriately Normed Semilocal Density Functional	2015	Jianwei Sun Adrienn Ruzsinszky John P. Perdew	15
+ PDF Chat	Maximally localized generalized Wannier functions for composite energy bands	1997	Nicola Marzari David Vanderbilt	13
+ PDF Chat	ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost	2017	Justin S. Smith Olexandr Isayev Adrián E. Roitberg	12
+ PDF Chat	Machine learning of accurate energy-conserving molecular force fields	2017	Stefan Chmiela Alexandre Tkatchenko Huziel E. Sauceda Igor Poltavsky Kristof T. Schütt Klaus‐Robert Müller	12
+ PDF Chat	Acceleration schemes for<i>ab initio</i>molecular-dynamics simulations and electronic-structure calculations	1994	F. Tassone Francesco Mauri Roberto Car	12
+	Deep Potential: A General Representation of a Many-Body Potential Energy Surface	2018	Jiequn Han Linfeng Zhang Roberto Car E Weinan	12
+ PDF Chat	DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models	2020	Yuzhi Zhang Haidi Wang Weijie Chen Jinzhe Zeng Linfeng Zhang Han Wang E Weinan	12
+ PDF Chat	The individual and collective effects of exact exchange and dispersion interactions on the <i>ab initio</i> structure of liquid water	2014	Robert A. DiStasio Biswajit Santra Zhaofeng Li Xifan Wu Roberto Car	12
+ PDF Chat	Deep neural network for the dielectric response of insulators	2020	Linfeng Zhang Mohan Chen Xifan Wu Han Wang E Weinan Roberto Car	12
+	Active learning of uniformly accurate interatomic potentials for materials simulation	2019	Linfeng Zhang De-Ye Lin Han Wang Roberto Car E Weinan	11
+ PDF Chat	Nuclear Quantum Effects in Water	2008	Joseph A. Morrone Roberto Car	11
+	Phase Diagram of a Deep Potential Water Model	2021	Linfeng Zhang Han Wang Roberto Car E Weinan	11
+ PDF Chat	Raman spectrum and polarizability of liquid water from deep neural networks	2020	Grace M. Sommers Marcos F. Calegari Andrade Linfeng Zhang Han Wang Roberto Car	11
+ PDF Chat	Advanced capabilities for materials modelling with Quantum ESPRESSO	2017	Paolo Giannozzi Oliviero Andreussi Thomas Brumme O. Bunău Marco Buongiorno Nardelli Matteo Calandra Roberto Car Carlo Cavazzoni Davide Ceresoli Matteo Cococcioni	10
+ PDF Chat	Order-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>N</mml:mi></mml:math>implementation of exact exchange in extended insulating systems	2009	Xifan Wu Annabella Selloni Roberto Car	10
+ PDF Chat	On representing chemical environments	2013	Albert P. Bartók Risi Kondor Gábor Cśanyi	10
+ PDF Chat	Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning	2012	Matthias Rupp Alexandre Tkatchenko Klaus‐Robert Müller O. Anatole von Lilienfeld	9
+ PDF Chat	Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional	2021	Pablo M. Piaggi Athanassios Z. Panagiotopoulos Pablo G. Debenedetti Roberto Car	9
+ PDF Chat	Maximally localized Wannier functions: Theory and applications	2012	Nicola Marzari Arash A. Mostofi Jonathan R. Yates Ivo Souza David Vanderbilt	9
+ PDF Chat	Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer	2018	Mohan Chen Lixin Zheng Biswajit Santra Hsin-Yu Ko Robert A. DiStasio Michael L. Klein Roberto Car Xifan Wu	8
+ PDF Chat	PLUMED 2: New feathers for an old bird	2013	Gareth A. Tribello Massimiliano Bonomi Davide Branduardi Carlo Camilloni Giovanni Bussi	8
+ PDF Chat	Long-range correlation energy calculated from coupled atomic response functions	2014	Alberto Ambrosetti Anthony M. Reilly Robert A. DiStasio Alexandre Tkatchenko	8
+	Escaping free-energy minima	2002	Alessandro Laio Michele Parrinello	8
+ PDF Chat	Variational Approach to Enhanced Sampling and Free Energy Calculations	2014	Ómar Valsson Michele Parrinello	8
+ PDF Chat	Quantum-chemical insights from deep tensor neural networks	2017	Kristof T. Schütt Farhad Arbabzadah Stefan Chmiela K. Müller Alexandre Tkatchenko	7
+ PDF Chat	Isotope effects in liquid water via deep potential molecular dynamics	2019	Hsin-Yu Ko Linfeng Zhang Biswajit Santra Han Wang E Weinan Robert A. DiStasio Roberto Car	7
+ PDF Chat	Van der Waals Density Functional for General Geometries	2004	M. Dion Hanna A. Rydberg Elsebeth Schröder David C. Langreth Bengt I. Lundqvist	7
+ PDF Chat	Silicon Liquid Structure and Crystal Nucleation from <i>Ab Initio</i> Deep Metadynamics	2018	Luigi Bonati Michele Parrinello	7
+ PDF Chat	Why does hydronium diffuse faster than hydroxide in liquid water	2018	Mohan Chen Lixin Zheng Biswajit Santra Hsin-Yu Ko Robert A. DiStasio Michael L. Klein Roberto Car Xifan Wu	6
+ 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	6
+ PDF Chat	Reinforced dynamics for enhanced sampling in large atomic and molecular systems	2018	Linfeng Zhang Han Wang E Weinan	6
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