相关论文: A More Accurate Generalized Gradient Approximation…

We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…

Several recent studies have shown that SCAN, a functional belonging to the meta-generalized gradient approximation (MGGA) family, leads to significantly overestimated magnetic moments in itinerant ferromagnetic metals. However, this…

Proximal gradient algorithms (PGA), while foundational for inverse problems like image reconstruction, often yield unstable convergence and suboptimal solutions by violating the critical non-negativity constraint. We identify the gradient…

Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…

Graph Transformers (GTs) have shown strong empirical performance, yet current architectures vary widely in their use of attention mechanisms, positional embeddings (PEs), and expressivity. Existing expressivity results are often tied to…

We calculate the mirror Chern number (MCN) and the band gap for the alloy Pb1-xSnxSe as a function of the concentration x by using virtual crystalline approximation. We use the electronic structure from the relativistic density functional…

We introduce Probabilistic Gaussian Homotopy (PGH), a probability-space continuation framework for nonconvex optimization. Unlike classical Gaussian homotopy, which smooths the objective and uniformly averages gradients, PGH deforms the…

Gutzwiller wavefunction is a physically well motivated trial wavefunction for describing correlated electron systems. In this work, a new approximation is introduced to facilitate evaluation of the expectation value of any operator within…

In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…

Generalized Advantage Estimation (GAE) has been used to mitigate the computational complexity of reinforcement learning (RL) by employing an exponentially weighted estimation of the advantage function to reduce the variance in policy…

This paper addresses the study of derivative-free smooth optimization problems, where the gradient information on the objective function is unavailable. Two novel general derivative-free methods are proposed and developed for minimizing…

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…

Employing the $G_0W_0$ approximation of Hedin's $GW$ approach one can obtain quasi-particle energies of extended systems and molecules with good accuracy. However, for many materials, semi-local exchange-correlation functionals are…

Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…

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…

An approximation, in the sense of $\Gamma$-convergence and in any dimension $d\geq1$, of Griffith-type functionals, with $p-$growth ($p>1$) in the symmetrized gradient, is provided by means of a sequence of non-local integral functionals…

We generalize the family of approximate momentum average methods to formulate a numerically exact, convergent hierarchy of equations whose solution provides an efficient algorithm to compute the Green's function of a particle dressed by…

Establishing the underlying links between the diverse landscape of theoretical frameworks for simulating strongly correlated matter is crucial for advancing our understanding of these systems. In this work, we focus on the Ghost Gutzwiller…

We introduce a symmetric, gradient exclusion process within the class of non-cooperative kinetically constrained lattice gases, modelling a non-linear diffusivity in which the exchange of occupation values between two neighbouring sites…

Hybrid density functionals replace a fraction of an underlying generalized-gradient approximation (GGA) exchange description with a Fock-exchange component. Range-separated hybrids (RSHs) also effectively screen the Fock-exchange component…