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Xifan Wu
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Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
77472017
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
J Sun, RC Remsing, Y Zhang, Z Sun, A Ruzsinszky, H Peng, Z Yang, ...
Nature chemistry 8 (9), 831-836, 2016
9502016
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
X Wu, D Vanderbilt, DR Hamann
Physical Review B—Condensed Matter and Materials Physics 72 (3), 035105, 2005
9462005
Ab initio theory and modeling of water
M Chen, HY Ko, RC Remsing, MF Calegari Andrade, B Santra, Z Sun, ...
Proceedings of the National Academy of Sciences 114 (41), 10846-10851, 2017
4012017
Electronic structure and bonding properties of cobalt oxide in the spinel structure
J Chen, X Wu, A Selloni
Physical Review B—Condensed Matter and Materials Physics 83 (24), 245204, 2011
3872011
Metric tensor formulation of strain in density-functional perturbation theory
DR Hamann, X Wu, KM Rabe, D Vanderbilt
Physical Review B—Condensed Matter and Materials Physics 71 (3), 035117, 2005
3542005
Emergence of room-temperature ferroelectricity at reduced dimensions
D Lee, H Lu, Y Gu, SY Choi, SD Li, S Ryu, TR Paudel, K Song, E Mikheev, ...
Science 349 (6254), 1314-1317, 2015
3322015
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
RA DiStasio, B Santra, Z Li, X Wu, R Car
The Journal of chemical physics 141 (8), 2014
3022014
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
Y Zhang, J Sun, JP Perdew, X Wu
Physical Review B 96 (3), 035143, 2017
2652017
Importance of second-order piezoelectric effects in zinc-blende semiconductors
G Bester, X Wu, D Vanderbilt, A Zunger
Physical review letters 96 (18), 187602, 2006
2642006
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
M Chen, L Zheng, B Santra, HY Ko, RA DiStasio Jr, ML Klein, R Car, X Wu
Nature chemistry 10 (4), 413-419, 2018
2352018
Order- implementation of exact exchange in extended insulating systems
X Wu, A Selloni, R Car
Physical Review B—Condensed Matter and Materials Physics 79 (8), 085102, 2009
1742009
Effects of linear and nonlinear piezoelectricity on the electronic properties of quantum dots
G Bester, A Zunger, X Wu, D Vanderbilt
Physical Review B—Condensed Matter and Materials Physics 74 (8), 081305, 2006
1732006
X-ray absorption signatures of the molecular environment in water and ice
W Chen, X Wu, R Car
Physical review letters 105 (1), 017802, 2010
1332010
Deep neural network for the dielectric response of insulators
L Zhang, M Chen, X Wu, H Wang, W E, R Car
Physical Review B 102 (4), 041121, 2020
1162020
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
L Zheng, M Chen, Z Sun, HY Ko, B Santra, P Dhuvad, X Wu
The Journal of Chemical Physics 148 (16), 2018
842018
Interfacial enhancement of ferroelectricity in CaTi/BaTi superlattices
X Wu, KM Rabe, D Vanderbilt
Physical Review B—Condensed Matter and Materials Physics 83 (2), 020104, 2011
802011
Dissolving salt is not equivalent to applying a pressure on water
C Zhang, S Yue, AZ Panagiotopoulos, ML Klein, X Wu
Nature communications 13 (1), 822, 2022
782022
Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180 domain walls
X Wu, D Vanderbilt
Physical Review B—Condensed Matter and Materials Physics 73 (2), 020103, 2006
702006
Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials
C Zhang, F Tang, M Chen, J Xu, L Zhang, DY Qiu, JP Perdew, ML Klein, ...
The Journal of Physical Chemistry B 125 (41), 11444-11456, 2021
692021
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