Related papers: Combining density based dynamical correlation with…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the…
Recent experimental advances in strongly coupled light-matter systems has sparked the development of general ab-initio methods capable of describing interacting light-matter systems from first principles. One of these methods,…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
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…
Density functional theory (DFT) is probably the most promising approach for quantum chemistry calculations considering its good balance between calculations precision and speed. In recent years, several neural network-based functionals have…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r_s in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully…
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant. Chem. 24(1983), pp.243--277] on density-functional theory…