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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
43152017
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
7162005
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
6742016
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
3142011
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
3112005
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
2812017
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
2662015
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
2572006
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
RA DiStasio Jr, B Santra, Z Li, X Wu, R Car
The Journal of chemical physics 141 (8), 084502, 2014
2532014
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
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
1642017
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
1562018
Order-N implementation of exact exchange in extended insulating systems
X Wu, A Selloni, R Car
Physical Review B 79 (8), 085102, 2009
1442009
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
1232010
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
702011
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
652012
Wannier-based definition of layer polarizations in perovskite superlattices
X Wu, O Diéguez, KM Rabe, D Vanderbilt
Physical review letters 97 (10), 107602, 2006
632006
Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences
X Wu, M Stengel, KM Rabe, D Vanderbilt
Physical review letters 101 (8), 087601, 2008
622008
Deep neural network for the dielectric response of insulators
L Zhang, M Chen, X Wu, H Wang, E Weinan, R Car
Physical Review B 102 (4), 041121, 2020
572020
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), 164505, 2018
572018
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