exercises:2017_uzh_cp2k-tutorial:wfc
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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 12:21] – vrybkin | exercises:2017_uzh_cp2k-tutorial:wfc [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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In order to go beyond GGA and hybrid DFT, one option is to use wave function correlation methods. Recently, second-order Møller-Plesset perturbation theory (MP2) and random phase approximation (RPA) have been added to CP2K . The implementations are aimed at condensed phase calculations, | In order to go beyond GGA and hybrid DFT, one option is to use wave function correlation methods. Recently, second-order Møller-Plesset perturbation theory (MP2) and random phase approximation (RPA) have been added to CP2K . The implementations are aimed at condensed phase calculations, | ||
- | However, significant computational resources are needed for the condensed phase calculations. Therefore, we will perform the gas phase calculations in this tutorial, even though RI-GPW is not very efficient in this case. | + | However, significant computational resources are needed for the condensed phase calculations |
**Some references: | **Some references: | ||
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Cubic scaling RPA implementation: | Cubic scaling RPA implementation: | ||
- | Since the correlated wave function calculations are expensive, please use 4 cores for execution (with one OMP thread): | + | **Since the correlated wave function calculations are expensive, please use 4 cores for execution (with one OMP thread):** |
< | < | ||
mpirun -np 4 -x OMP_NUM_THREADS=1 | mpirun -np 4 -x OMP_NUM_THREADS=1 | ||
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===== 1. Task: Benzene dimer MP2 binding energy ===== | ===== 1. Task: Benzene dimer MP2 binding energy ===== | ||
- | Employ the provided input file to compute the benzene dimer binding energy. The provided dimer geometry is optimized already. To obtain the energy of the monomer, geometry optimization is necessary | + | Employ the provided input file to compute the benzene dimer binding energy. The provided dimer geometry is optimized already. To obtain the energy of the monomer, geometry optimization is in principle |
- | Topics: | + | During the optimization of benzene, one will calculate gradient which, in turn, requires density matrices. Hence, one can calculate electronic densities. Add the following to the ''& |
- | * RI approach ('' | + | < |
- | * Wavelet solver ('' | + | & |
- | * gas phase HFX calculation | + | &END |
- | * memory | + | </ |
+ | and the following lines to the '' | ||
+ | < | ||
+ | & | ||
+ | & | ||
+ | &END | ||
+ | &END | ||
+ | </ | ||
+ | |||
+ | Importantly, | ||
+ | < | ||
+ | FREE_HFX_BUFFER .FALSE. | ||
+ | </ | ||
+ | |||
+ | Perform two optimizations setting | ||
+ | < | ||
+ | integrate_four_center | ||
+ | </ | ||
+ | The last number in the line is the real time of execution. The memory | ||
+ | < | ||
+ | & | ||
+ | MAX_MEMORY | ||
+ | &END | ||
+ | |||
+ | </ | ||
+ | |||
+ | At the optimized (or the most optimized) geometry of benzene monomer perform a Hartree-Fock calculation to compare electron densities. Visualize them with VMD. | ||
+ | | ||
===== 2. Task: Benzene monomer RPA energy: frequency integration ===== | ===== 2. Task: Benzene monomer RPA energy: frequency integration ===== | ||
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&MOTION | &MOTION | ||
& | & | ||
- | | + | |
- | | + | |
| | ||
& | & | ||
Line 215: | Line 241: | ||
</ | </ | ||
- | During the optimization of benzene, one will calculate gradient which, in turn, requires density matrices. Hence, one can calculate electronic densities. Add the following to the ''& | ||
- | < | ||
- | & | ||
- | &END | ||
- | </ | ||
- | and the following lines to the ''& | ||
- | < | ||
- | |||
- | & | ||
- | &END | ||
- | &END | ||
- | </ | ||
- | Importantly, | ||
- | < | ||
- | FREE_HFX_BUFFER .FALSE. | ||
- | </ | ||
| |
exercises/2017_uzh_cp2k-tutorial/wfc.1499430101.txt.gz · Last modified: 2020/08/21 10:15 (external edit)