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.
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
QCBugs
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/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/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/pyscfad
HPQC fork of PySCFad
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/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/BFEE2
binding free energy estimator 2
HPQC-LABS/High_Performance_Computing
HPQC-LABS/HPQC-1
HPQC-LABS/HPQC-2
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/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