Maezono Ryo, Ma A, Towler M D, Needs R J
PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho Kawaguchi, Saitama, Japan.
Phys Rev Lett. 2007 Jan 12;98(2):025701. doi: 10.1103/PhysRevLett.98.025701. Epub 2007 Jan 8.
We report variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the equation of state and Raman frequency of diamond. The pressure derivative of the bulk modulus, which has not been accurately determined experimentally, is calculated to be 3.8 (VMC) and 3.7 (DMC). The values of the Raman frequency calculated at the experimental volume are 1373 cm-1(VMC) and 1359 cm-1 (DMC), in good agreement with the experimental value of 1333 cm-1.
我们报告了金刚石状态方程和拉曼频率的变分量子蒙特卡罗（VMC）和扩散量子蒙特卡罗（DMC）计算结果。尚未通过实验精确测定的体积模量的压力导数，经计算在VMC下为3.8，在DMC下为3.7。在实验体积下计算得到的拉曼频率值分别为1373 cm-1（VMC）和1359 cm-1（DMC），与1333 cm-1的实验值吻合良好。
