相关论文: Slimmer Geminals For Accurate F12 Electronic Struc…

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…

By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…

The slowly evolving gauge coupling of gauge-fermion systems near the conformal window makes numerical investigations of these models challenging. We consider finite size scaling and show that this often used technique leads to inconsistent…

Large Language Models (LLMs) are difficult to fully fine-tune (e.g., with instructions or human feedback) due to their sheer number of parameters. A family of parameter-efficient sparse fine-tuning methods have proven promising in terms of…

We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…

In previous research, we tested the wave function format of a linear combination of several antisymmetrized geminal power states. A numerical problem in the geminal matrices was noted, which made the total energies of electronic systems…

In this work, we propose low-complexity adaptive biased estimation algorithms, called group-based shrinkage estimators (GSEs), for parameter estimation and interference suppression scenarios with mechanisms to automatically adjust the…

We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation…

Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…

We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B2GP-PLYP and revDSD-PBEP86-D4. Like previously found for…

The FAC, PMS, and BLM optimization methods are applied to the QED corrections to the muon lifetime in the Fermi V-A theory. The FAC and PMS scales are close to m_e, while the BLM scale nearly concides with the geometric average \sqrt{m_e…

In optimizing real-world structures, due to fabrication or budgetary restraints, the design variables may be restricted to a set of standard engineering choices. Such variables, commonly called categorical variables, are discrete and…

We present a novel specialization of the variational Monte Carlo linear method for the optimization of the recently introduced cluster Jastrow antisymmetric geminal power ansatz, achieving a lower-order polynomial cost scaling than would be…

In this work, we consider the general family of the so called ADER PNPM schemes for the numerical solution of hyperbolic partial differential equations with \textit{arbitrary} high order of accuracy in space and time. The family of one-step…

Variational Monte Carlo (VMC) can be used to train accurate machine learning interatomic potentials (MLIPs), enabling molecular dynamics (MD) simulations of complex materials on time scales and for system sizes previously unattainable. VMC…

This paper proposes a strategy to solve the problems of the conventional s-version of finite element method (SFEM) fundamentally. Because SFEM can reasonably model an analytical domain by superimposing meshes with different spatial…

We consider a variable metric and inexact version of the FISTA-type algorithm considered in (Chambolle, Pock, 2016, Calatroni, Chambolle, 2019) for the minimization of the sum of two (possibly strongly) convex functions. The proposed…

This paper presents a PDE-based planar parameterization framework with support for Truncated Hierarchical B-Splines (THB-splines). For this, we adopt the a posteriori refinement strategy of Dual Weighted Residual and present several…

We present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulations. We compare a sequential and global optimization of spin…

One iteration of standard $k$-means (i.e., Lloyd's algorithm) or standard EM for Gaussian mixture models (GMMs) scales linearly with the number of clusters $C$, data points $N$, and data dimensionality $D$. In this study, we explore whether…