HPQC-LABS/potfit

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HPQC-LABS/potfit

HPQC-LABS

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Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data

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 [email protected] for the latest version or any questions.

Book_About_Quadratization

Open collaborative book on quadratization in discrete optimization and quantum mechanics.

AI_ENERGIES

Ab Initio Energies

Quantum-Factorization-By-Minimization

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.

PegasusDraw

goDatabase

Geometry Optimization Database

Pegasus

The second architecture for large scale quantum annealing devices made by D-Wave.

QCBugs

FeMoco

One of the world's most fascinating molecules

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.

basis-set-optimization

Library of optimized exponents and contraction coefficients for Gaussian basis sets in quantum chemistry, and Python code for optimizing them.

ParFit

Fit spectroscopic constants to reproduce measurements. A project started by Bob LeRoy.

Modeling_Matters

GitHub repository for the Matter Modeling Stack Exchange

Quantum_Compiler_Literature

Optimal_Branching_Systems

polyMLR

MLR potential for polyatomic molecules

QuadratizationCode

The LRS-based code includes files from David Avis's LRS library, and some files from Aritanan Gruber.

Paper_H2O

Water

ab initio and Experimental properties of Water !!!

ZMC

Z-matrix construction

HPQC

didat

Diatomic Database (DiDat)

MatlabQuantum

RKR

Builds an RKR potential based on spectroscopic parameters. A project started by Bob LeRoy and continued by Nike Dattani.

linear_splitter

betaFit