5 results found Sort:

dftd4
dftd4 dftd4
42
150
lgpl-3.0
10
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
ase pyscf qcschema quantum-chemistry dispersion-correction computational-chemistry fortran-package-manager
Created 2019-02-28
208 commits to main branch, last one 3 months ago
XanaduAI
GradDFT XanaduAI
5
70
apache-2.0
5
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
jax flax pyscf python deep-learning quantum-chemistry scientific-computing differentiable-computing density-functional-theory
Created 2023-05-15
419 commits to main branch, last one 4 months ago
tencent-quantum-lab
TenCirChem tencent-quantum-lab
8
59
other
0
Quantum computational chemistry based on TensorCircuit
jax cupy nisq pyscf python chemistry quantum-noise tensor-network quantum-circuit quantum-computing quantum-simulation theoretical-chemistry computational-chemistry
Created 2023-03-18
35 commits to master branch, last one 5 months ago
block-hczhai
block2-preview block-hczhai
22
59
gpl-3.0
8
Efficient parallel quantum chemistry DMRG in MPO formalism
dmrg mrci pyscf ab-initio quantum-chemistry matrix-product-states density-matrix-renomalization-group
Created 2021-03-10
1,492 commits to master branch, last one 5 days ago
dftd3
simple-dftd3 dftd3
19
46
lgpl-3.0
3
reimplementation of the DFT-D3 program
ase pyscf qcschema quantum-chemistry dispersion-correction computational-chemistry
Created 2019-11-09
98 commits to main branch, last one 8 days ago