Related papers: ELSI: A Unified Software Interface for Kohn-Sham E…
Large language model (LLM) agents have shown great potential in solving real-world software engineering (SWE) problems. The most advanced open-source SWE agent can resolve over 27% of real GitHub issues in SWE-Bench Lite. However, these…
We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…
As we rapidly approach the frontiers of ultra large computing resources, software optimization is becoming of paramount interest to scientific application developers interested in efficiently leveraging all available on-Node computing…
Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
In this paper, we describe a compact low-power, high performance hardware implementation of the extreme learning machine (ELM) for machine learning applications. Mismatch in current mirrors are used to perform the vector-matrix…
Context: Entity resolution (ER) plays a pivotal role in data management by determining whether multiple records correspond to the same real-world entity. Because of its critical importance across domains such as healthcare, finance, and…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
A new algorithm for eigenvalue problems for the fractional Jacobi type ODE is proposed. The algorithm is based on piecewise approximation of the coefficients of the differential equation with subsequent recursive procedure adapted from some…
Agentic Test-Time Scaling (TTS) has delivered state-of-the-art (SOTA) performance on complex software engineering tasks such as code generation and bug fixing. However, its practical adoption remains limited due to significant computational…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…
Entity resolution plays a significant role in enterprise systems where data integrity must be rigorously maintained. Traditional methods often struggle with handling noisy data or semantic understanding, while modern methods suffer from…
Linear elastic fracture mechanics admit analytic solutions that have low regularity at crack tips. Current numerical methods for partial differential equations (PDEs) of this type suffer from the constraint of such low regularity, and fail…
We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…
We present a real-space computational method called treecode-accelerated Green Iteration (TAGI) for all-electron Kohn-Sham Density Functional Theory. TAGI is based on a reformulation of the Kohn-Sham equations in which the eigenvalue…
For boundary value problem of an elliptic equation with variable coefficients describing the physical field distribution in inhomogeneous media, the Levi function can represent the solution in terms of volume and surface potentials, with…