Chemical accuracy for the van der Waals density functionalKLIMES, Jiří; BOWLER, David R; MICHAELIDES, Angelos et al.Journal of physics. Condensed matter (Print). 2010, Vol 22, Num 2, issn 0953-8984, 022201.1-022201.5Article

Generalized-gradient-functional treatment of strain in density-functional perturbation theoryHAMANN, D. R; RABE, Karin M; VANDERBILT, David et al.Physical review B. Condensed matter and materials physics. 2006, Vol 72, Num 3, pp 033102.1-033102.4, issn 1098-0121Article

Bayesian error estimation in density-functional theoryMORTENSEN, J. J; KAASBJERG, K; FREDERIKSEN, S. L et al.Physical review letters. 2005, Vol 95, Num 21, pp 216401.1-216401.4, issn 0031-9007Article

Nonempirical construction of current-density functionals from conventional density-functional approximationsJIANMIN TAO; PERDEW, John P.Physical review letters. 2005, Vol 95, Num 19, pp 196403.1-196403.4, issn 0031-9007Article

Using Ar adsorption to estimate the van der Waals contribution to the wetting of Ru(0001)FEIBELMAN, Peter J.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 11, pp 113405.1-113405.3, issn 1098-0121Article

Structural and electronic properties of Ni₅Nb₃Zr₅ clusters as a local structural unit of Ni-Nb-Zr glassy alloysFUJIMA, N; HARA, K; HOSHINO, T et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2011, Vol 63, Num 2, pp 177-181, issn 1434-6060, 5 p.Conference Paper

Explicit inclusion of paramagnetic current density in the exchange-correlation functionals of current-density functional theoryJIANMIN TAO.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 20, pp 205107.1-205107.5, issn 1098-0121Article

Defect energies of graphite : Density-functional calculationsLI, L; REICH, S; ROBERTSON, J et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 18, pp 184109.1-184109.10, issn 1098-0121Article

Electric-field effects on magnetic anisotropy in Pd/Fe/Pd(0 0 1) surfaceHARAGUCHI, Shinya; TSUJIKAWA, Masahito; GOTOU, Junpei et al.Journal of physics. D, Applied physics (Print). 2011, Vol 44, Num 6, issn 0022-3727, 064005.1-064005.8Article

A systematic investigation of stacking faults in magnesium via first-principles calculationWEN, L; CHEN, P; TONG, Z.-F et al.The European physical journal. B, Condensed matter physics (Print). 2009, Vol 72, Num 3, pp 397-403, issn 1434-6028, 7 p.Article

Computational study of stacking faults in sapphire using total energy methodsJHON, M. H; GLAESER, A. M; CHRZAN, D. C et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 21, pp 214101.1-214101.5, issn 1098-0121Article

Gallium stabilization of δ-Pu : Density-functional calculationsSADIGH, Babak; WOLFER, Wilhelm G.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 20, pp 205122.1-205122.12, issn 1098-0121Article

Structural properties of AlN from first principles calculationsSAIB, S; BOUARISSA, N.The European physical journal. B, Condensed matter physics. 2005, Vol 47, Num 3, pp 379-383, issn 1434-6028, 5 p.Article

Theoretical study of crossed and parallel carbon nanotube junctions and three-dimensional grid structuresDAG, S; SENGER, R. T; CIRACI, S et al.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 20, pp 205407.1-205407.9, issn 1098-0121, 2Article

Vacancies in GaN bulk and nanowires: effect of self-interaction correctionsCARTER, Damien J; FUCHS, Martin; STAMPFL, Catherine et al.Journal of physics. Condensed matter (Print). 2012, Vol 24, Num 25, issn 0953-8984, 255801.1-255801.8Article

Oxygen at high pressures : a theoretical approach to monoatomic phasesODA, T; SUGIMORI, K; NAGAO, H et al.Journal of physics. Condensed matter (Print). 2007, Vol 19, Num 36, issn 0953-8984, 365211.1-365211.7Conference Paper

Electronic structure of sodium cobalt oxide : Comparing mono- and bilayer hydrateARITA, Ryotaro.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 13, pp 132503.1-132503.4, issn 1098-0121Article

Systematic prediction of crystal structures: An application to sp³-hybridized carbon polymorphsSTRONG, Rachel T; PICKARD, Chris J; MILMAN, Victor et al.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 4, pp 045101.1-045101.7, issn 1098-0121Article

Kohn anomalies and electron-phonon interactions in graphitePISCANEC, S; LAZZERI, M; MAURI, Francesco et al.Physical review letters. 2004, Vol 93, Num 18, pp 185503.1-185503.4, issn 0031-9007Article

Tuning the ferromagnetism in Mn-Zn-O by intrinsic defectsROSA, A. L; AHUJA, R.Journal of physics. Condensed matter (Print). 2007, Vol 19, Num 38, issn 0953-8984, 386232.1-386232.6Article

Ab initio calculation of elastic properties of solid He under pressureNABI, Z; VITOS, L; JOHANSSON, B et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 17, pp 172102.1-172102.4, issn 1098-0121Article

Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubesBARONE, Veronica; PERALTA, Juan E; WERT, Michael et al.Nano letters (Print). 2005, Vol 5, Num 8, pp 1621-1624, issn 1530-6984, 4 p.Article

Molecular hydrogen adsorption and dissociation on the plutonium (111) surfaceHUDA, M. N; RAY, A. K.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 8, pp 085101.1-085101.11, issn 1098-0121Article

Structure-dependent ferroelectricity of niobium clusters (Nb_n, N=2-52)WEI FA; CHUANFU LUO; JINMING DONG et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 24, pp 245415.1-245415.5, issn 1098-0121Article

Van der Waals density functional for general geometriesDION, M; RYDBERG, H; SCHRÖDER, E et al.Physical review letters. 2004, Vol 92, Num 24, pp 246401.1-246401.4, issn 0031-9007Article