Related papers: Finite amplitude method for the quasi-particle-ran…
This paper is concerned with the development of suitable numerical method for the approximation of discontinuous solutions of parameter-dependent linear hyperbolic conservation laws. The objective is to reconstruct such approximation, for…
We propose a practicable method for describing linear dynamics of different finite Fermi systems. The method is based on a general self-consistent procedure for factorization of the two-body residual interaction. It is relevant for diverse…
Nuclei far from stability are studied by solving the Hartree-Fock-Bogoliubov (HFB) equations, which describe the self-consistent mean field theory with pairing interaction. Calculations for even-even nuclei are carried out on…
Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…
The numerical solution of spectral fractional diffusion problems in the form ${\mathcal A}^\alpha u = f$ is studied, where $\mathcal A$ is a selfadjoint elliptic operator in a bounded domain $\Omega\subset {\mathbb R}^d$, and $\alpha \in…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
The quasiparticle concept is an important tool for the description of many-body systems. We study the quasiparticle properties for dilute Fermi systems with short-ranged, repulsive interactions using effective field theory. We calculate the…
Completely random measures (CRMs) and their normalizations (NCRMs) offer flexible models in Bayesian nonparametrics. But their infinite dimensionality presents challenges for inference. Two popular finite approximations are truncated finite…
Deploying large language models (LLMs) on edge devices requires extremely low-bit quantization. Ultra-low precision formats such as NVFP4 offer a promising solution for reducing memory footprint and accelerating computation. However,…
The context of this paper is the simulation of parameter-dependent partial differential equations (PDEs). When the aim is to solve such PDEs for a large number of parameter values, Reduced Basis Methods (RBM) are often used to reduce…
A practical finite temperature theory is developed for the superfluid regime of a weakly interacting Bose gas in an optical lattice with additional harmonic confinement. We derive an extended Bose-Hubbard model that is valid for shallow…
In this work, the phase function method (PFM) is employed for the first time to explicitly construct scattering wavefunctions for the $\alpha\alpha$ system using a single-term Morse potential. Unlike earlier PFM-based studies that primarily…
In many approximate approaches to fermionic quantum many-body systems, such as Hartree-Fock and density functional theory, solving a system of non-interacting fermions coupled to some effective potential is the computational bottleneck. In…
In this study we construct a time-space finite element (FE) scheme and furnish cost-efficient approximations for one-dimensional multi-term time fractional advection diffusion equations on a bounded domain $\Omega$. Firstly, a fully…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
We develop higher order multipoint flux mixed finite element (MFMFE) methods for solving elliptic problems on quadrilateral and hexahedral grids that reduce to cell-based pressure systems. The methods are based on a new family of mixed…
The so-called phaseless quantum Monte-Carlo method currently offers one of the best performing theoretical framework to investigate interacting Fermi systems. It allows to extract an approximate ground-state wavefunction by averaging…
To achieve the maximum information transfer and face a possible eavesdropper, the samples transmitted in continuous-variable quantum key distribution (CV-QKD) protocols are to be drawn from a continuous Gaussian distribution. As a matter of…