Journal
SCIENCE
Volume 345, Issue 6197, Pages 640-643Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.1254419
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Funding
- U.S. Department of Energy [DE-SC0008624, DE-SC0010530, DE-FG02-97ER25308]
- NSF [OCI-1265278, CHE-1265277]
- Deutsche Forschungsgemeinschaft (DFG) [US-103/1-1, SCHU 1456/12-1]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1265278] Funding Source: National Science Foundation
- U.S. Department of Energy (DOE) [DE-SC0010530, DE-SC0008624] Funding Source: U.S. Department of Energy (DOE)
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Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction.
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