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Masked Autoregressive (MAR) models promise better efficiency in visual generation than autoregressive (AR) models for the ability of parallel generation, yet their acceleration potential remains constrained by the modeling complexity of…

Mejia-Rodriguez and Trickey recently proposed a procedure for removing the explicit dependence of meta-GGA exchange-correlation energy functionals $E_{\rm xc}$ on the kinetic energy density $\tau$. We present a simple modification to this…

We present an efficient preconditioning technique for accelerating the fixed point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low rank approximation of the dielectric matrix…

Based on the numerical method proposed in [G. Hu, X. Xie, F. Xu, J. Comput. Phys., 355 (2018), 436-449.] for Kohn-Sham equation, further improvement on the efficiency is obtained in this paper by i). designing a numerical method with the…

In this work, we benchmark tensor hypercontraction (THC)-accelerated fully self-consistent $GW$ (sc$GW$) and vertex-corrected self-consistent $GW$ (sc$GW\Gamma$) methods for predicting molecular first ionization potentials (IPs). The vertex…

The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation…

We describe a parallel version of our tree-code for the simulation of self-gravitating systems in Astrophysics. It is based on a dynamic and adaptive method for the domain decomposition, which exploits the hierarchical data arrangement used…

We propose an environment recycling scheme to speed up a class of tensor network algorithms that produce an approximation to the ground state of a local Hamiltonian by simulating an evolution in imaginary time. Specifically, we consider the…

Estimating the energy spectra of quantum many-body systems is a fundamental task in quantum physics, with applications ranging from chemistry to condensed matter. Algorithmic shadow spectroscopy is a recent method that leverages randomized…

We developed a fast numerical methodfor complex symmetric shifted linear systems, which is motivated by the quantum-mechanical (electronic-structure) theory in nanoscale materials. The method is named shifted Conjugate Orthogonal Conjugate…

Model structure and complexity selection remains a challenging problem in system identification, especially for parametric non-linear models. Many Evolutionary Algorithm (EA) based methods have been proposed in the literature for estimating…

An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…

Effective and controllable data selection is critical for LLM instruction tuning, especially with massive open-source datasets. Existing approaches primarily rely on instance-level quality scores, or diversity metrics based on embedding…

We propose an efficient way to calculate the electronic structure of large systems by combining a large-scale first-principles density functional theory code, Conquest, and an efficient interior eigenproblem solver, the Sakurai-Sugiura…

We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…

In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polarizable molecular simulations. The method consists in…

We compare convergence of isogeometric analysis (IGA), a spline modification of finite element method (FEM), with FEM in the context of our real space code for ab-initio electronic structure calculations of non-periodic systems. The…

We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function method [J. Chem. Phys. 152, 174113 (2020)] within the Tensor Algebra for Many-body Methods (TAMM) infrastructure. TAMM is…

We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…