相关论文: Generalized gradient approximation for solids and …

In this article, we introduce a kernel-based consensual aggregation method for regression problems. We aim to exibly combine individual regression estimators $r_1, \ldots, r_M$ using a weighted average where the weights are dened based on…

Following the seminal work of Nesterov, accelerated optimization methods have been used to powerfully boost the performance of first-order, gradient-based parameter estimation in scenarios where second-order optimization strategies are…

This paper introduces a novel kernel density estimator (KDE) based on the generalised exponential (GE) distribution, designed specifically for positive continuous data. The proposed GE KDE offers a mathematically tractable form that avoids…

Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional has shown early promise…

In the present work, we revisit the problem of the inhomogeneous electron gas under the influence of a weak external potential, which allows us to calculate the gradient corrections to the density functional within linear response, an…

We introduce a generalized Lagrangian density - involving a non-Hermitian kinetic term - for a quantum particle with the generalized momentum operator. Upon variation of the Lagrangian, we obtain the corresponding Schrodinger equation. The…

In this paper, we introduce an inertial version of the Proximal Incremental Aggregated Gradient method (PIAG) for minimizing the sum of smooth convex component functions and a possibly nonsmooth convex regularization function.…

P representation techniques, which have been very successful in quantum optics and in other fields, are also useful for general bosonic quantum dynamical many-body calculations such as Bose-Einstein condensation. We introduce a…

The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…

The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…

In this paper, we investigate a class of approximate Gaussian processes (GP) obtained by taking a linear combination of compactly supported basis functions with the basis coefficients endowed with a dependent Gaussian prior distribution.…

We developed a method for calculating solid-state ground-state properties and fundamental band-gaps using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital…

In many high-dimensional estimation problems the main task consists in minimizing a cost function, which is often strongly non-convex when scanned in the space of parameters to be estimated. A standard solution to flatten the corresponding…

The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…

The proximal Galerkin (PG) method is a finite element method for solving variational problems with inequality constraints. It has several advantages, including constraint-preserving approximations and mesh independence. This paper presents…

We rewrite the standard nodal virtual element method as a generalised gradient method. This re-formulation allows for computing a reliable and efficient error estimator by locally reconstructing broken fluxes and potentials on elemental…

The generalization accuracy of machine learning models of potential energy surfaces (PES) and force fields (FF) for large polyatomic molecules can be generally improved either by increasing the number of training points or by improving the…

It has been shown that in the context of General Relativity (GR) enriched with a new set of discrete symmetry reversal conjugate metrics, negative energy states can be rehabilitated while avoiding the well-known instability issues. We…

The classical Bakry-\'Emery calculus is extended to study, for degenerated (non-elliptic, non-reversible, or non-diffusive) Markov processes, questions such as hypoellipticity, hypocoercivity, functional inequalities or Wasserstein…

Estimation of value in policy gradient methods is a fundamental problem. Generalized Advantage Estimation (GAE) is an exponentially-weighted estimator of an advantage function similar to $\lambda$-return. It substantially reduces the…