QE-14

Band structure of 2d materials, e.g., Graphene.

2020-11-12

Physics QE

QE-13

Calculation of light absorption spectrum of Benzene $C_{6}H_{6}$ molecular using TDDFT.

2020-11-12

Physics QE

QE-12

Calculation of non-collinear $\alpha-Fe$.

2020-11-11

Physics QE

QE-11

Calculation of spin-polarized $\alpha-Fe$.

2020-11-11

Physics QE

QE-10

Calculation of metal, e.g., Al-pdos.

2020-11-10

Physics QE

QE-09

Calculation of metal, e.g., Al.

2020-11-10

Physics QE

QE-08

下面以NH3为例，计算NEB (umbrella inversion barrier)

2020-11-10

Physics QE

QE-07

下面以Si为例，DFPT计算声子谱。

2020-11-10

Physics QE

QE-06

下面以Si为例，DFPT计算声子态密度。

2020-11-08

Physics QE

QE-05

下面以Si为例，DFPT计算Gamma点声子谱。

2020-11-08

Physics QE