相关论文: Adaptively compressed exchange in LAPW
The Atomic Cluster Expansion (ACE) provides a formally complete basis for the local atomic environment. ACE is not limited to representing energies as a function of atomic positions and chemical species, but can be generalized to vectorial…
The description of electronic exchange--correlation effects is of paramount importance for many applications in physics, chemistry, and beyond. In a recent Letter, Dornheim \textit{et al.} [\textit{Phys. Rev. Lett.}~\textbf{125}, 235001…
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…
Gradient compression alleviates expensive communication in distributed deep learning by sending fewer values and its corresponding indices, typically via Allgather (AG). Training with high compression ratio (CR) achieves high accuracy like…
Fixed representational capacity is a fundamental constraint in continual learning: practitioners must guess an appropriate model width before training, without knowing how many distinct concepts the data contains. We propose LACE…
In this paper we calculated the elastic constants of $\gamma Ce$. The calculations were performed self-consistently using the full potential augmented plane wave plus local orbital (FP-APW+lo) method. We used the generalized gradient…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect…
A well-designed numerical method for the shallow water equations (SWE) should ensure well-balancedness, nonnegativity of water heights, and entropy stability. For a continuous finite element discretization of a nonlinear hyperbolic system…
This paper proposes a new method to provide the exponential convergence of both the parameter and tracking errors of the composite adaptive control system without the persistent excitation (PE) requirement. Instead, the derived composite…
We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE functional is the screened electron-electron interaction, which…
In this paper, a self-adaptive contractive (SAC) algorithm is proposed for enhanced dynamic phasor estimation in the diverse operating conditions of modern power systems. At a high-level, the method is composed of three stages: parameter…
We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision description of interaction potentials including different accuracy…
Covariate adjustment is a ubiquitous method used to estimate the average treatment effect (ATE) from observational data. Assuming a known graphical structure of the data generating model, recent results give graphical criteria for optimal…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
In next-generation wireless communications systems, accurate sparse channel estimation (SCE) is required for coherent detection. This paper studies SCE in terms of adaptive filtering theory, which is often termed as adaptive channel…
Accurately solving phase interface plays a great role in modeling immiscible multiphase flow system. In this letter, we propose an accurate interface-capturing lattice Boltzmann method from the perspective of the modified Allen-Cahn…