HPQC Labs
High Performance & Quantum Computing. We solve problems on classical & quantum computers. Areas are: Physics, Chemistry, Health Science, Medicine, Computation
Pinned Repositories
AI_ENERGIES
Ab Initio Energies
Book_About_Quadratization
Open collaborative book on quadratization in discrete optimization and quantum mechanics.
FeynDyn
Type an M x M matrix for your open quantum system Hamiltonian, and give a spectral density (analytic or numerical). FeynDyn gives the density matrix dynamics according to the Leggett-Caldeira bath or the Feynman-Vernon bath at any temperature. Can do up to 16 qubits (65536 levels) and infinitely many bath modes. Email nike@hpqc.org for the latest version or any questions.
goDatabase
Geometry Optimization Database
Hamiltonian_Zoo
Hamiltonian Zoo, Matrix Zoo, Functional Zoo, Wavefunction Zoo, Potential Zoo, Function Zoo, Master Equation Zoo, Particle Zoo, Complexity Zoo (Scott Aarsonson), Algorithms Zoo (Stephen Jordan), Zoo of Zoos.
Modeling_Matters
GitHub repository for the Matter Modeling Stack Exchange
Pegasus
The second architecture for large scale quantum annealing devices made by D-Wave.
PegasusDraw
potfit
Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data
Quantum-Factorization-By-Minimization
HPQC Labs's Repositories
HPQC-LABS/AI_ENERGIES
Ab Initio Energies
HPQC-LABS/potfit
Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data
HPQC-LABS/goDatabase
Geometry Optimization Database
HPQC-LABS/LEVEL
Solves the Schroedinger equation for a diatomic molecule to get the vibrational and rotational energies and expectation values. A project that Bob LeRoy worked on since the 1960s with contributions from Nike Dattani starting in 2007.
HPQC-LABS/Modeling_Matters
GitHub repository for the Matter Modeling Stack Exchange
HPQC-LABS/QCBugs
HPQC-LABS/basis-set-optimization
Library of optimized exponents and contraction coefficients for Gaussian basis sets in quantum chemistry, and Python code for optimizing them.
HPQC-LABS/FeMoco
One of the world's most fascinating molecules
HPQC-LABS/pyscfad
HPQC fork of PySCFad
HPQC-LABS/BCONT
A program for calculating "bound to continuum" photodissociation cross sections, emission coefficients, or Fermi Golden rule predissociation rates. A project that was started by Bob LeRoy and continued by Nike Dattani
HPQC-LABS/betaFit
HPQC-LABS/didat
Diatomic Database (DiDat)
HPQC-LABS/GW100
HPQC fork of GW100
HPQC-LABS/HPQC
HPQC-LABS/Malaria_Box_for_targetting_spike_proteins
HPQC-LABS/RKR
Builds an RKR potential based on spectroscopic parameters. A project started by Bob LeRoy and continued by Nike Dattani.
HPQC-LABS/ZMC
Z-matrix construction
HPQC-LABS/BFEE2
binding free energy estimator 2
HPQC-LABS/High_Performance_Computing
HPQC-LABS/HPQC-1
HPQC-LABS/HPQC-tetrahedron
To work on tetrahedron files
HPQC-LABS/Karrar-image-
Adding photo
HPQC-LABS/MolecularGeometryAngles
Compute planar and dihedral angles in the geometry of molecules
HPQC-LABS/NLLSSRR
A program for linear and non-linear least-squares fitting, and sequential rounding and re-fitting. A project started by Bob LeRoy and continued by Nike Dattani
HPQC-LABS/Paper_O
HPQC-LABS/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
HPQC-LABS/pyscf
Python module for quantum chemistry
HPQC-LABS/QCBuilds
HPQC-LABS/scipy
HPQC fork of SciPy
HPQC-LABS/stats