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415999915铁虫 (小有名气)
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[求助]
求高手将以下computational method翻译成中文，专业术语太多不知道怎么翻译
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求高手将以下computational method翻译成中文，专业术语太多不知道怎么翻译 本人是半路出家 ，多谢啦！ Computationa lMethod The calculations performed in this study were done using theCASTEP code based on DFT, using Vanderbilt-typeultra soft pseudopotentials and a plane-wave expansion of the wavefunctions. The self-consistent ground state of the system was determined by using a band-by-band conjugate gradient technique to minimize the total energy of the system with respect to the plane wave coefficients. The electronic wave functions were obtained by usin gadensity-mixing minimizationmethod for the self-consistentfield(SCF) calculation, and the structures were relaxed by using the Broyden,Fletcher,Goldfarb,andShannon(BFGS)method. The generalized gradient approximation(GGA) proposed by Perdew et al.and named PW91 was employed.The cutoff energy of plane waves was set to 500.0eV. Brillouinzone sampling was performed by using the Monkhost -Pack scheme with a k-point grid of 4 *4*4. The values of the kinetic energy cutoff and the k-point grid were determined to ensure the convergence of total energies. |
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Ye123
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11楼2012-12-17 16:49:57
415999915
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不给力啊！！！！高手在哪里？不屑于这样的小问题么？ 2楼2011-12-27 19:14:18
415999915
铁虫 (小有名气)
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肿么可以这样呢？求关注！！ 3楼2011-12-27 19:27:09
【答案】应助回帖
★ ★ ★
感谢参与，应助指数 +1
liliangfang(金币+1, 专家考核): 多谢帮助 2011-12-28 08:53:25
415999915(金币+6): 2011-12-28 09:16:59
贺仪(金币+2): 多谢指教！ 2011-12-28 22:24:51
感谢参与，应助指数 +1
liliangfang(金币+1, 专家考核): 多谢帮助 2011-12-28 08:53:25
415999915(金币+6): 2011-12-28 09:16:59
贺仪(金币+2): 多谢指教！ 2011-12-28 22:24:51
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The calculations performed in this study were done using theCASTEP code based on DFT, using Vanderbilt-typeultra soft pseudopotentials and a plane-wave expansion of the wavefunctions. The self-consistent ground state of the system was determined by using a band-by-band conjugate gradient technique to minimize the total energy of the system with respect to the plane wave coefficients. 本研究工作中的计算采用基于密度泛函理论的CASTEP软件包完成。采用Vanderbilt型超软赝势并通过平面波展开波函数。自洽计算中，体系的基态通过采用共轭梯度方法变分平面波展开系数，最小化体系能量而获得。（注：变分法是量子力学中继微扰法以外的另一种近似方法，通过取一个含参数的试探波函数带入类薛定谔方程/Kohn-Sham方程等，计算得到能量，然后求能量最小值，得到试探波函数的参数和能量最小值作为近似的基态能量和基态波函数） The electronic wave functions were obtained by usin gadensity-mixing minimizationmethod for the self-consistentfield(SCF) calculation, and the structures were relaxed by using the Broyden,Fletcher,Goldfarb,andShannon(BFGS)method. 自洽计算中，电子波函数通过密度混合最小化方法获得。结构优化采用BFGS准牛顿方法进行。 The generalized gradient approximation(GGA) proposed by Perdew et al.and named PW91 was employed. 计算采用广义梯度近似框架下的PW91方案。 The cutoff energy of plane waves was set to 500.0eV. Brillouinzone sampling was performed by using the Monkhost -Pack scheme with a k-point grid of 4 *4*4. 平面波截断能采用500eV。布里渊区采样通过M-P方法进行，K网格为 4 *4*4。 The values of the kinetic energy cutoff and the k-point grid were determined to ensure the convergence of total energies. 截断能和K网格的选取保证了总能的收敛。 |
4楼2011-12-27 23:37:02