Related papers: Eliminating Delocalization Error through Localized…
Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient…
Locally decodable codes (LDCs) are error-correcting codes $C : \Sigma^k \to \Sigma^n$ that admit a local decoding algorithm that recovers each individual bit of the message by querying only a few bits from a noisy codeword. An important…
NVFP4 has recently emerged as an efficient 4-bit microscaling format for large language models (LLMs), offering superior numerical fidelity with native hardware support. However, existing methods often yield suboptimal performance due to…
Kohn-Sham inversion, that is, the finding of the exact Kohn-Sham potential for a given density, is difficult in localized basis sets. We study the precision and reliability of several inversion schemes, finding estimates of density-driven…
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given…
In this work we present RESCU, a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure properties of systems comprising many thousands of atoms using modest…
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
Upcoming Large-Scale Structure surveys will likely become the next leading sources of cosmological information, making it crucial to have a precise understanding of the influence of baryons on cosmological observables. The Effective Field…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
In this paper we present algorithms for an efficient implementation of the Localized Orthogonal Decomposition method (LOD). The LOD is a multiscale method for the numerical simulation of partial differential equations with a continuum of…
The rectangular collocation approach makes it possible to solve the Schr\"odinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have significant amplitude. Collocation points can be…
Land Surface Temperature (LST) is a critical parameter for environmental studies, but directly obtaining high spatial resolution LST data remains challenging due to the spatio-temporal trade-off in satellite remote sensing. Guided LST…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
This work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between static and dynamic electronic correlation leading to accurate…
We propose a multiscale method for mixed-dimensional elliptic problems with highly heterogeneous coefficients arising, for example, in the modeling of fractured porous media. The method is based on the Localized Orthogonal Decomposition…