Related papers: Fast periodic Gaussian density fitting by range se…

The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…

The ensemble Gaussian mixture filter (EnGMF) is a non-linear filter suited to data assimilation of highly non-Gaussian and non-linear models that has practical utility in the case of a small number of samples, and theoretical convergence to…

3D Gaussian splatting (3DGS) has shown its detailed expressive ability and highly efficient rendering speed in the novel view synthesis (NVS) task. The application to inverse rendering still faces several challenges, as the discrete nature…

We present a generalization of the RBF-FD method that computes RBF-FD weights in finite-sized neighborhoods around the centers of RBF-FD stencils by introducing an overlap parameter $\delta \in [0,1]$ such that $\delta=1$ recovers the…

We present a new method to solve the nuclear density functional theory (DFT) equations using a two-center harmonic oscillator for Skyrme-like functionals, incorporating pairing and Coulomb interactions. The goal is to efficiently determine…

Particle flow Gaussian particle flow (PFGPF) uses an invertible particle flow to generate a proposal density. It approximates the predictive and posterior distributions as Gaussian densities. In this paper, we use bank of PFGPF filters to…

We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…

Surface reconstruction from multi-view images is a core challenge in 3D vision. Recent studies have explored signed distance fields (SDF) within Neural Radiance Fields (NeRF) to achieve high-fidelity surface reconstructions. However, these…

3D Gaussian splatting (3DGS) has become a vital tool for learning a radiance field from multiple posed images. Although 3DGS shows great advantages over NeRF in terms of rendering quality and efficiency, it remains a research challenge to…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

We introduce a new generative approach for synthesizing 3D geometry and images from single-view collections. Most existing approaches predict volumetric density to render multi-view consistent images. By employing volumetric rendering using…

We present an intriguing discovery related to Random Fourier Features: in Gaussian kernel approximation, replacing the random Gaussian matrix by a properly scaled random orthogonal matrix significantly decreases kernel approximation error.…

Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…

The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…

We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…

Accurate learning of system dynamics is becoming increasingly crucial for advanced control and decision-making in engineering. However, real-world systems often exhibit multiple channels and highly nonlinear transition dynamics, challenging…

The Gaussian kernel and its traditional normalizations (e.g., row-stochastic) are popular approaches for assessing similarities between data points. Yet, they can be inaccurate under high-dimensional noise, especially if the noise magnitude…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is…

We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…