Related papers: Adaptively compressed exchange in LAPW
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
By carefully choosing parameters and including more semi-core orbitals as valence electrons, we have constructed a high quality projected augmented wave (PAW) dataset that yields results comparable to existing full-potential linearized…
The algorithm "automated compression of environments" (ACE) [Nat. Phys. 18, 662 (2022)] provides a versatile way of simulating an extremely broad class of open quantum systems. This is achieved by encapsulating the influence of the…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraints used to construct the Perdew-Burke-Ernzerhof (PBE)…
In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r_s in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully…
With the development of deep learning, standard classification problems have achieved good results. However, conventional classification problems are often too idealistic. Most data in the natural world usually have imbalanced distribution…
We propose the notion of succinct oblivious tensor evaluation (OTE), where two parties compute an additive secret sharing of a tensor product of two vectors $\mathbf{x} \otimes \mathbf{y}$, exchanging two simultaneous messages. Crucially,…
Results are presented of a fully ab-initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized…
The adaptive coherence estimator (ACE) estimates the squared cosine of the angle between a known target vector and a sample vector in a whitened coordinate space. The space is whitened according to an estimation of the background…
We reproduce the electronic properties of FeSe in the high-temperature phase within an ab initio framework that includes screened Fock exchange and local dynamical correlations. We robustly capture the experimental band structure, as long…
This paper presents an adaptive stochastic spectral embedding (ASSE) method to solve the probabilistic AC optimal power flow (AC-OPF), a critical aspect of power system operation. The proposed method can efficiently and accurately estimate…
We describe a general-purpose computational toolkit for simulating open quantum systems, which provides numerically exact solutions for composites of zero-dimensional quantum systems that may be strongly coupled to multiple, quite general…
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development.…
Integrated energy systems (IES) are complex heterogeneous architectures that typically encompass power sources, hydrogen electrolyzers, energy storage, and heat exchangers. This integration is achieved through operating control strategy…
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms…
Large-scale deep learning models impose substantial communication overh ead in distributed training, particularly in bandwidth-constrained or heterogeneous clo ud-edge environments. Conventional synchronous or fixed-compression techniques o…
An efficient basis set for products of all-electron wave functions is proposed, which comprises plane waves defined over the entire unit cell and orbitals confined to small non-overlapping spheres. The size of the set and the basis…
ADAPT-VQE stands out as a robust algorithm for constructing compact ans\"atze for molecular simulation. It enables to significantly reduce the circuit depth with respect to other methods, such as UCCSD, while achieving higher accuracy and…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…