Computation, Volume 7, Issue 4

This paper sequentially estimates the inverse coefficient of variation of the normal distribution using Hall’s three-stage procedure. We find theorems that facilitate finding a confidence interval for the inverse coefficient of variation that h...

Conjugated singlet ground state diradicals have received remarkable attention owing to their potential applications in optoelectronic devices. A distinctive character of these systems is the location of the double-exciton state, a low lying excited s...

Recent developments in the density-functional theory of electron correlations in many-body lattice models are reviewed. The theoretical framework of lattice density-functional theory (LDFT) is briefly recalled, giving emphasis to its universality and...

Financial markets forecasting represents a challenging task for a series of reasons, such as the irregularity, high fluctuation, noise of the involved data, and the peculiar high unpredictability of the financial domain. Moreover, literature does not...

An algorithm for the efficient computation of molecular electrostatic potential is reported. It is based on the partition/expansion of density into (pseudo) atomic fragments with the method of Deformed Atoms in Molecules, which allows to compute the...

The Laplacian of the electronic density diverges at the nuclear cusp, which complicates the development of Laplacian-level meta-GGA (LLMGGA) kinetic energy functionals for all-electron calculations. Here, we investigate some Laplacian renormalization...

Field Programmable Gate Array (FPGA) is a general purpose programmable logic device that can be configured by a customer after manufacturing to perform from a simple logic gate operations to complex systems on chip or even artificial intelligence sys...

We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing ef...

Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent phases. Our results revealed that the adsorption of DPM on BN nano-cages was stronger than o...

Silicene is considered to be the most promising anode material for lithium-ion batteries. In this work, we show that transmutation doping makes silicene substantially more suitable for use as an anode material. Pristine and modified bilayer silicene...

A time-independent density functional theory for excited states of Coulomb systems has recently been proposed in a series of papers. It has been revealed that the Coulomb density determines not only its Hamiltonian, but the degree of excitation as we...

Due to the complex physics of underwater explosion problems, it is difficult to derive analytical solutions with accurate results. In this study, a machine-learning method to train a back-propagation neural network for parameter prediction is present...

A first-principles calculation program is used for investigating the structural, mechanical, and electronic properties of the cubic NiTi shape-memory alloy (SMA) with the B2 phase under high pressure. Physical parameters including dimensionless ratio...

Adsorption of the phosphotriesterase on a polysulfone membrane surface was investigated in this paper through a double-scale computational approach. Surface charges of the enzyme, as well as membrane, were calculated at sub and nanoscale while protei...

Electromagnetic wave backscattering by corner reflectors in an anechoic chamber is studied using our developed computational tool. The tool applies the Finite-Difference Time-Domain (FDTD) method to simulate the propagation of the wave’s electr...

The rolling bearings are considered as the heart of rotating machinery and early fault diagnosis is one of the biggest challenges during operation. Due to complicated mechanical assemblies, detection of the advancing fault and faults at the incipient...