Real-time time-dependent density-functional theory (RT-TDDFT) and linear response time-dependent density-functional theory (LR-TDDFT) are two important approaches to simulate electronic spectra. However, the ba
response theoryUV/visAn open﹕ource program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theories. With an object﹐riented program structure written in a Python/C++ ...
Density functional theory (DFT) is a quantum-mechanical atomistic simulation method to compute a wide variety of properties of almost any kind of atomic system: molecules, crystals, surfaces, and even electronic devices when combined with non-equilibrium Green's functions (NEGF). DFT belongs to th...
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn–Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is limited by the kinetic energy density functional, which is n...
In physics, chemistry and materials science, density functional theory (DFT) is a common method for studying the electronic structure of many-body systems. DFT can address complex materials with relatively low computational costs compared to other physics-based methods; however, it still requires cons...
Density-Functional Theory (DFT) is a powerful tool for predicting transport properties of superconductor ferromagnet structures, which are crucial for the development of Magnetic RAM (MRAM) and Quantum Interference Random Access Memory (JMRAM) devices. DFT calculations can provide insights into the ...
The library includes an interface to Classical Density Functional theory, with implementations of several SAFT-based functionals. The package is implemented in pure python, building on the ThermoPack python interface. For documentation, installation- and getting started guides, see the SurfPack homepage....
Libnxc is a libary to use machine learned exchange-correlation functionals for density functional theory. All common functional types (LDA, GGA, metaGGA) as well as NeuralXC type functionals are supported. Libnxc is written in C++ and has Fortran bindings. An implementation in Python, pylibnxc...
Theoretical calculations were performed within the density-functional theory (DFT), as implemented in the plane-wave-basis Vienna ab initio simulation package (VASP) code [27–29]. For the exchange–correlation functional, a spin-polarized generalized gradient approximation (GGA) in the form of ...
Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies Article23 January 2020 Ab initio Electronic Structure for Few-Body Systems ...