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
Density functional theory (DFT) is a powerful quantum chemistry method for solving electronic states and, hence, the energy and properties of molecular systems. It is among the most popular choices owing to its appropriate accuracy–efficiency trade-off, and has fostered many scientific discoveries1,...
In this research, we developed a binary classifier to filter the semiconductors/Insulators (nonmetals) from the dynamically stable quaternary Cubic materials discovered using the CubicGAN model, where high-throughput calculations were done with the assistance of a GAN model and density functional theory...
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 ...
In this study, first-principles simulations based on the Kohn–Sham formalism of density functional theory (DFT) [29,30] were performed using the Vienna Ab initio Simulation Package (VASP) [31,32] on a number of extensively studied materials [all the citations ]. The structural information of...
By not focusing on the individual electrons but instead using the electron density as the fundamental variable to solve for, and furthermore reformulating the many-body problem as an equivalent single-particle problem, density functional theory was born. Over the following decades the method was ...
PWDFT.jl is a package to solve electronic structure problems based on density functional theory (DFT) and Kohn-Sham equations. It is written in Julia programming language. The Kohn-Sham orbitals are expanded using plane wave basis. This basis set is very popular within solid-state community and...
To ensure the performance of selected D/A pairs, the key optoelectronic properties have been calculated using density functional theory (DFT) [45], time-dependent density functional theory (TD-DFT) [46] and Marcus charge transfer theory, which have been widely used to study the performance of ...
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...
Norskøv, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals, Physical Review B 59, 7413 (1999) [16] Y. Zhang and W. Yang, Comment on “Generalized Gradient Approximation Made Simple”, Physical Review Letters 80, 890 (1998) [17] ...