Fast quantum crystallography
Abstract
Typical contemporary X‐ray crystallography delivers the geometries and, at best, the electron densities of molecules or periodic systems in the crystalline phase. Energies, electron momentum densities, and information relating to the pair density such as electron delocalization measures—all crucial to chemistry—are simply missed. Quantum crystallography (QCr) is an emerging line of research aimed at filling this gap by solving the crystallographic problem under the constraints of quantum mechanics. In this way, not only geometries and electron densities become experimentally accessible but also the entire panoply of quantum mechanical properties that are in the output of any quantum chemical software package. However, QCr remains limited to smaller systems (small molecules or small unit cells) due to the exponential bottleneck that plagues quantum mechanical calculations. When combined with a fragmentation technique, termed the “kernel energy method (KEM)”, QCr's reach to larger molecules is extended considerably to almost “any size”, that is, systems of up to many hundreds of thousands of atoms. KEM has made this doable with any chemical model and is capable of providing the entire quantum mechanics of large molecular systems. The smallness of the R‐factor adjudicates the accuracy of the quantum mechanics extracted from the crystallography.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 14, 2019
- Source ID
- 10.1002/qua.25986
Entities
People
- Chérif F Matta
- Lou Massa
- Lulu Huang
- Walter Polkosnik
Organizations
- Canada Foundation for Innovation
- City University of New York
- Dalhousie University
- Hunter College
- Laval University
- Mount Saint Vincent University
- Natural Sciences and Engineering Research Council
- Office of Naval Research
- Saint Mary's University
- United States Naval Research Laboratory