Related papers: Performance of a Nonempirical Density Functional o…
We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems. We find that, even if the TCA functional is not exact for the…
We calculate the temperature dependent condensate density $\rho^0 (T)$ of interacting bosons in three dimensions using the functional renormalization group (FRG). From the numerical solution of suitably truncated FRG flow equations for the…
The nonrelativistic energy of low lying rovibrational levels of HT, DT, and \T\ is determined to an absolute accuracy of $10^{-7}-10^{-8}$ cm$^{-1}$ using the variational method with the four-body nonadiabatic James-Coolidge functions. The…
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This representation…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
We report the first wholly non-empirical generalized gradient approximation, non-interacting free energy functional for orbital-free density functional theory and use that new functional to provide forces for finite-temperature molecular…
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent. Even within a second order ap-…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e.~the…
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical nuclear gradient for Kohn-Sham time-dependent density…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…