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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
67212017
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
X Wu, D Vanderbilt, DR Hamann
Physical Review B 72 (3), 035105, 2005
8862005
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
8772016
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
3772017
Electronic structure and bonding properties of cobalt oxide in the spinel structure
J Chen, X Wu, A Selloni
Physical Review B 83 (24), 245204, 2011
3632011
Metric tensor formulation of strain in density-functional perturbation theory
DR Hamann, X Wu, KM Rabe, D Vanderbilt
Physical Review B 71 (3), 035117, 2005
3412005
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
3132015
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
2912014
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
2662006
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
2422017
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
2142018
Effects of linear and nonlinear piezoelectricity on the electronic properties of In As∕ Ga As quantum dots
G Bester, A Zunger, X Wu, D Vanderbilt
Physical Review B 74 (8), 081305, 2006
1722006
Order-N implementation of exact exchange in extended insulating systems
X Wu, A Selloni, R Car
Physical Review B 79 (8), 085102, 2009
1572009
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
1282010
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
922020
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
802018
Interfacial enhancement of ferroelectricity in CaTi O 3/BaTi O 3 superlattices
X Wu, KM Rabe, D Vanderbilt
Physical Review B 83 (2), 020104, 2011
752011
Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice
L Kong, X Wu, R Car
Physical Review B 86 (13), 134203, 2012
682012
Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180 domain walls
X Wu, D Vanderbilt
Physical Review B 73 (2), 020103, 2006
652006
Wannier-based definition of layer polarizations in perovskite superlattices
X Wu, O Diéguez, KM Rabe, D Vanderbilt
Physical review letters 97 (10), 107602, 2006
642006
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