Related papers: A multiconfigurational hybrid density-functional t…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

This work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals are a…

Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…

A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…

Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…

We provide a rationale for a new class of double-hybrid approximations introduced by Br\'emond and Adamo [J. Chem. Phys. 135, 024106 (2011)] which combine an exchange-correlation density functional with Hartree-Fock exchange weighted by…

A convergent approximation is proposed for a mean field density-density correlation function in a system with a two-phase interface. It is based on a fourth-order expansion of the Hamiltonian in terms of fluctuations around the equilibrium…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…

We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids…

Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…

We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a…

In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons.…

By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104], two long-range corrected (LC) hybrid density functionals are proposed.…