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takafumi-shiraogawa
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AQA
Modified Supplementary_code_for_Quantum_Alchemy.
MIT License
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Alchemical Hessian derivative needs the second-order exchange-correlation kernel in KSDFT
#12
takafumi-shiraogawa
opened
1 year ago
1
Implement the numerical alchemical force
#11
takafumi-shiraogawa
closed
1 year ago
1
Wrong convergence of wavefunction yields strange gradient and Hessian
#10
takafumi-shiraogawa
closed
1 year ago
2
Process the numerical grid
#9
takafumi-shiraogawa
opened
1 year ago
0
Implement the alchemical force
#7
takafumi-shiraogawa
closed
1 year ago
3
Implement the third alchemical derivative
#6
takafumi-shiraogawa
closed
1 year ago
1
Implement the second alchemical derivative
#5
takafumi-shiraogawa
closed
1 year ago
1
Check status of PySCF: Is the second-order CPKS implemented?
#4
takafumi-shiraogawa
closed
1 year ago
1
Check status of PySCF: Analytical geometrical Hessian
#3
takafumi-shiraogawa
closed
1 year ago
1
Pre-calculated MO coefficients' derivatives can reduce the computational cost
#2
takafumi-shiraogawa
closed
1 year ago
1
Symmetry in the alchemical Hessian and cubic Hessian can reduce the computational cost
#1
takafumi-shiraogawa
opened
1 year ago
0