Accurate Quantum Chemistry in Single Precision Arithmetic: Correlation Energy

作者：Vysotskiy Victor P^*; Cederbaum Lorenz S

来源：Journal of Chemical Theory and Computation, 2011, 7(2): 320-326.

DOI：10.1021/ct100533u

In the present work, we show the feasibility of using single precision in quantum chemistry, especially regarding the computation of electron correlation energy. On the example of the MP2 method, we clearly demonstrate that single precision arithmetic is sufficient for evaluating the molecular two-electron integrals by the use of the Cholesky decomposition method. The evaluation of integrals with single precision arithmetic introduces a negligible error into the computed MP2 correlation energy. In particular, the corresponding error in the MP2 correlation energy amounts to only 10(-7)E(h) for the 113-atom taxol molecule in double-valence basis set (1099 basis functions). The practical relevance of our result is that 50% performance gain and 50% reduction in memory demands can be achieved by only minor changes in the existing codes. Our finding opens intriguing perspectives for doing accurate correlated quantum chemistry on specialized floating-point mathematical coprocessors.

• 出版日期2011-2