Related papers: Localized orbital scaling correction for periodic …

We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise $\ell_1$ regularization to the free energy of the quantum system. Based on the…

A central question in numerical homogenization of partial differential equations with multiscale coefficients is the accurate computation of effective quantities, such as the homogenized coefficients. Computing homogenized coefficients…

A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…

Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its efficiency and accuracy, has achieved great success in…

Localized energy estimates have become a fundamental tool when studying wave equations in the presence of asymptotically at background geometry. Trapped rays necessitate a loss when compared to the estimate on Minkowski space. A loss of…

Operator models are regression algorithms between Banach spaces of functions. They have become an increasingly critical tool for spatiotemporal forecasting and physics emulation, especially in high-stakes scenarios where robust, calibrated…

We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this…

The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…

Despite its widespread use, the predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such as transition-metal complexes. Two complementary tuning strategies have been…

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…

Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital…

Fermi-L\"owdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital descriptors (FOD) that define the FLOs is…

Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…

In the torn paper channel, a transmitted codeword is broken at random locations into fragments that arrive at the decoder in an unordered manner. A central theoretical challenge within this model is global alignment -- the task of…

Conformal prediction (CP) provides a framework for constructing prediction sets with guaranteed coverage, assuming exchangeable data. However, real-world scenarios often involve distribution shifts that violate exchangeability, leading to…

We report an update and enhancement of the ACONFL (conformer energies of large alkanes [Ehlert, S.; Grimme, S.; Hansen, A. J. Phys. Chem. A 2022, 126, 3521-3535]) dataset. For the ACONF12 (n-dodecane) subset, we report basis set limit…

We extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463--1469]---a non-iterative procedure for generating localized occupied orbitals for condensed-phase systems---to the construction…

The introduction of structural defects in otherwise periodic media is well known to grant exceptional space control and localization of waves in various physical fields, including elasticity. Despite the variety of designs proposed so far,…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

Numerical homogenization methods aim at providing appropriate coarse-scale approximations of solutions to (elliptic) partial differential equations that involve highly oscillatory coefficients. The localized orthogonal decomposition (LOD)…