Tim Gould
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Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation
S Lebčgue, J Harl, T Gould, JG Ángyán, G Kresse, JF Dobson
Physical review letters 105 (19), 196401, 2010
Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3
Y Wang, T Gould, JF Dobson, H Zhang, H Yang, X Yao, H Zhao
Phys. Chem. Chem. Phys. 16 (4), 1424-1429, 2014
Calculation of dispersion energies
JF Dobson, T Gould
J. Phys.: Condens. Matter 24 (073201), 073201, 2012
Prediction of dispersion forces: is there a problem?
JF Dobson, K McLennan, A Rubio, J Wang, T Gould, HM Le, BP Dinte
Australian journal of chemistry 54 (8), 513-527, 2002
Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation
T Bučko, S Lebčgue, T Gould, JG Ángyán
Journal of Physics: Condensed Matter 28 (4), 045201, 2016
Correlation energies of inhomogeneous many-electron systems
JF Dobson, J Wang, T Gould
Physical Review B 66 (8), 081108, 2002
A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations
T Gould, S Lebčgue, JG Ángyán, T Bučko
Journal of Chemical Theory and Computation 12, 5920–5930, 2016
How many-body effects modify the van der waals interaction between graphene sheets
JF Dobson, T Gould, G Vignale
Physical Review X 4 (2), 021040, 2014
C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table
T Gould, T Bucko
Journal of chemical theory and computation 12 (8), 3603-3613, 2016
Evaluation of van der Waals density functionals for layered materials
SA Tawfik, T Gould, C Stampfl, MJ Ford
Physical Review Materials 2 (3), 034005, 2018
The flexible nature of exchange, correlation, and Hartree physics: Resolving “delocalization” errors in a “correlation free” density functional
T Gould, JF Dobson
The Journal of chemical physics 138 (1), 014103, 2013
Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers
T Gould, J Toulouse
Physical Review A 90 (5), 050502, 2014
Hierarchical Co3O4@N-Doped Carbon Composite as an Advanced Anode Material for Ultrastable Potassium Storage
D Adekoya, H Chen, HY Hoh, T Gould, MSJT Balogun, C Lai, H Zhao, ...
ACS nano 14 (4), 5027-5035, 2020
Dispersion corrections in graphenic systems: a simple and effective model of binding
T Gould, S Lebčgue, JF Dobson
Journal of Physics: Condensed Matter 25 (44), 445010, 2013
Theoretical and semiempirical correction to the long-range dispersion power law of stretched graphite
T Gould, K Simpkins, JF Dobson
Physical Review B 77 (16), 165134, 2008
Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions
J Claudot, WJ Kim, A Dixit, H Kim, T Gould, D Rocca, S Lebčgue
The Journal of chemical physics 148 (6), 064112, 2018
Hartree and exchange in ensemble density functional theory: Avoiding the nonuniqueness disaster
T Gould, S Pittalis
Physical review letters 119 (24), 243001, 2017
Beyond the random phase approximation on the cheap: Improved correlation energies with the efficient “radial exchange hole” kernel
T Gould
The Journal of Chemical Physics 137 (11), 111101, 2012
Locality of correlation in density functional theory
K Burke, A Cancio, T Gould, S Pittalis
The Journal of chemical physics 145 (5), 054112, 2016
van der Waals dispersion power laws for cleavage, exfoliation, and stretching in multiscale, layered systems
T Gould, E Gray, JF Dobson
Physical Review B 79 (11), 113402, 2009
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