KSSOLV2.0 is a MATLAB toolbox that can be used to perform electronic structure calculations based on Kohn-Sham density functional theory. KSSOLV2.0 contains significant enhancement of an earlier version of software. It can be used to perform

  • ground state energy and electron density calculations of molecules and solids

  • geometry optimization/atomic relaxation

  • ab initio molecular dynamics

  • molecular vibration and phonon calculations

  • time-dependent density function theory calculations (linear response and real-time simulation)

  • electron excitation through the GW formalism

KSSOLV2.0 is designed to be user friendly. It is also designed to make prototyping new algorithms much easier compared with other DFT software tools written in C, C++ or FORTRAN. Therefore, it is a great tool for developing, testing and validating new ideas.

The results obtained from KSSOLV2.0 can be compared directly with those obtained from QuantumEspresso, Abinit, VASP etc if the same pseuopotential and exchange-correlation functionals are used.

We have significantly improved several time-consuming functions in KSSOLV2.0. It can also be used on machines with GPUs to solve medium sized problems relatively quickly.