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acitivity-scheduling

ai_energies

Ab Initio Energies

basis-set-optimization

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

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

betafit

bfee2

binding free energy estimator 2

bibliographies

book_about_quadratization

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

book_human_vs_computer

bosonic

Library for fast computations involving indistinguishable bosons

carbon

computer_vision

convert_potentials

A program to convert the units involved in potential energy surfaces.

derivationsforqc

didat

Diatomic Database (DiDat)

dvr_py

This is a python module that solves one-dimensional potentials using a discrete variable representation method.

femoco

One of the world's most fascinating molecules

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.

fmo

fukui

Fukui indexes from NBO in Gaussian out to an Excel spreadsheet

fys4480

Course at the graduate level on Quantum mechanics for many-particle systems. The link to lecture notes in the form of a jupyter-book is at https://manybodyphysics.github.io/FYS4480/doc/LectureNotes/_build/html/index.html

godatabase

Geometry Optimization Database

gw100

HPQC fork of GW100

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.

harmonic

Machine learning assisted marginal likelihood (Bayesian evidence) estimation for Bayesian model selection

heuristic-gadgets

Gadgets that don't work 100% of the time on their own, but may still give the correct answer when the overall problem is solved by annealing.

hierarchy-of-hamiltonian-transformations

high_performance_computing

hpqc

hpqc-1