kgururangan
Quantum Chemistry Ph.D. Candidate at the Piecuch Group, Michigan State University
Michigan State UniversityEast Lansing, MI
Pinned Repositories
active_space_cc_codegen
CIPSI_Tools
Collection of scripts that are used to parse and manipulate CIPSI wavefunctions generated using Quantum Package 2.0.
Einsum-in-Fortran90
A repository containing codes used to develop an einsum tensor construction function in Modern Fortran. The syntax is meant to mirror Numpy's einsum function.
FCIpy
A simple Python package for performing general configuration interaction calculations.
miniccpy
Small package for spinorbital implementations of coupled-cluster methods for molecular systems.
mph
Solve the Frenkel-Holstein Hamiltonian within the many-particle basis.
Quantum-Chemistry
Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various things
Redfield_GPR
Exciton relaxation dynamics modeling using coherent modified Redfield theory. Metamodeling using gaussian process regression (Kriging interpolation)
ccpy
Coupled-cluster package written in Python.
miniccpy
A general spin-orbital coupled-cluster package written in Python.
kgururangan's Repositories
kgururangan/Quantum-Chemistry
Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various things
kgururangan/mph
Solve the Frenkel-Holstein Hamiltonian within the many-particle basis.
kgururangan/Einsum-in-Fortran90
A repository containing codes used to develop an einsum tensor construction function in Modern Fortran. The syntax is meant to mirror Numpy's einsum function.
kgururangan/miniccpy
Small package for spinorbital implementations of coupled-cluster methods for molecular systems.
kgururangan/Redfield_GPR
Exciton relaxation dynamics modeling using coherent modified Redfield theory. Metamodeling using gaussian process regression (Kriging interpolation)
kgururangan/CIPSI_Tools
Collection of scripts that are used to parse and manipulate CIPSI wavefunctions generated using Quantum Package 2.0.
kgururangan/FCIpy
A simple Python package for performing general configuration interaction calculations.
kgururangan/active_space_cc_codegen
kgururangan/Bayesian-Optimization
kgururangan/CompMatSci
Implementation of some methods for computational materials science
kgururangan/openqp
The main repository of Open Quantum Platform (OpenQP)
kgururangan/uegccd
Code for calculations on the uniform electron gas