Related papers: Fractional-charge and fractional-spin errors in ra…

The fate of spin-charge separation beyond the low energy remains elusive up to now. Here we develop a microscopic theory of the correlation functions using the strong coupling expansion of the Hubbard model and demonstrate its validity down…

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…

In this paper we reexamine the problem of the separation of spin and charge degrees of freedom in two dimensional strongly correlated systems. We establish a set of sufficient conditions for the occurence of spin and charge separation.…

With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…

Scattered data interpolation schemes using kriging and radial basis functions (RBFs) have the advantage of being meshless and dimensional independent, however, for the data sets having insufficient observations, RBFs have the advantage over…

By combining density-functional theory (DFT) and wave function theory (WFT) via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node diffusion Monte Carlo (FN-DMC) energies with compact…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

XYG3-type doubly hybrid approximations (xDH) have gained a widespread recognition for their accuracy in describing a diverse range of chemical and physical interactions. However, a recent study (J. Phys. Chem. 2021, 12, 800-807) has…

The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…

Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…

We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…

We propose fractional spin hall effect (FSHE) by coupling pseudospin states of cold bosonic atoms to optical fields. The present scheme is an extension to interacting bosonic system of the recent work \cite{liu,zhu} on optically induced…

Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH functional has shown good performance in predicting the…

A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…

Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…

Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and…

Using the Constrained Path Monte Carlo (CPMC) method, we simulated the two-dimensional, three-band Hubbard model to study pairing, charge, and spin correlations as a function of electron and hole doping and the Coulomb repulsion $V_{pd}$…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…