- Book Chapter
- 10.1016/b978-0-443-26596-9.00009-0
Machine learning electronic structure methods
- Jan 01, 2026
- Tobias Henkes + 2 more +2
Publications from 2021 to 2026
Showing 10 of 42 papers
Machine learning electronic structure methods
Integrating Information Technologies and Virtual Laboratories for Effective School Teaching
The use of digital technologies in education has been on the rise in recent years. This study examines the impact of virtual laboratories on student performance and motivation in chemistry classes. The study participants were students from several educational institutions in Kazakhstan who were randomly assigned to use either virtual laboratories or traditional learning methods. Data were collected through tests and self-report measures of motivation and mental well-being. Following the intervention, the mean knowledge score of the intervention group was 78.1 ± 5.8, and it was 64.3 ± 5.9 in the control group. The intervention group resulted in significant improvements from the scores of 4.2 and 3.1 in intrinsic motivation and amotivation to the scores of 6.3 and 2.1, respectively. The present findings can be used by chemistry teachers and educational institutions when integrating virtual laboratories into chemistry education as a means of improving student performance and motivation.
Read moreAVALIAÇÃO ECOCARDIOGRÁFICA DA FUNÇÃO SISTÓLICA DO VENTRÍCULO DIREITO EM CADELAS SOB SEDAÇÃO COM ACEPROMAZINA
Introduo: A acepromazina um frmaco com efeitos sedativos e tranquilizantes pertencentes ao grupo das fenotiazinas.Os efeitos hemodinmicos podem incluir a hipotenso arterial, reduo do volume sistlico e dbito cardaco porem seus efeitos sobre o ventrculo direito so pouco descritos.A excurso sistlica do plano anular tricspide (TAPSE) um dos principais parmetros que avaliam a funo do ventrculo direito, sendo obtida atravs da Ecocardiografia.Objetivos: Tem como objetivo a anlise dos efeitos da acepromazina na funo sistlica do ventrculo direito, obtido a partir da mensurao da Excurso Sistlica do Plano Anular Tricspide (TAPSE).Metodologia: Foram utilizadas 12 cadelas, entre 1 e 4 anos com peso mdio de 11,74,35.A ecocardiografia foi realizada nos momentos basal e aps aplicao da medicao pranestsica, onde administrou-se acepromazina (0,03mg/kg).Foram avaliadas as variveis Excurso Sistlica do Plano Anular da Tricspide (TAPSE), Frequncia Cardaca(FC), Dbito Cardaco(DC) e Velocidade do Fluxo da Artria Pulmonar por meio de Ecocardiografia e Presso Arterial Sistlica (PAS) atravs do mtodo Doppler vascular na artria metacrpica.As mdias das variveis realizadas foram avaliadas perante sua normalidade por teste de Shapiro-Wilk.As diferenas entre os dados foram determinadas pelo ANOVA e Tukey.Valores de P<0,05 foram considerados estatisticamente significativos.Resultados: Houve uma reduo considervel dos valores mdios que avaliam o TAPSE quando comparou-se os momentos basal e aps aplicao da acepromazina, com diferena estatstica (p<0,05).As mdias dos demais parmetros avaliados (FC, DC, Velocidade do fluxo da artria pulmonar e PAS) tambm mostraram diminuio com diferena estatstica (P<0,05) entre os 2 momentos.Concluso: possvel concluir que a acepromazina causa diminuio da funo sistlica do ventrculo direito, pois levou a reduo considervel dos valores da Excurso Sistlica do Plano Anular da Tricspide (TAPSE), alm disso tem outros efeitos hemodinmicos importantes como diminuio do debito cardaco e presso arterial na dose descrita no atual estudo.
Read moreVirtual reality images created in back and front of a display
To better investigate the biological mechanism of microorganisms, we developed a novel virtual reality (VR) microscope which incorporates a head-mounted display (HMD) that creates VR images with a digital microscope. This type of VR microscope can be used with any type of optical microscope. The fabricated microscope is quite different from a common bi-focal device, and can create VR images on the back and front of the display. If the VR images are displayed with object (OBJ) images, they are observable in [2 x 2] (back and front VR images and OBJ images; 2x2=4 images). This feature can provide important information on microscopic OBJs, which can be employed in 3D biological analysis. Furthermore, if a laser light source is added to this microscope, the images can be observed in [3 x 2] (back and front laser VR images, VR images, and OBJ images; 3x2=6 images). The lasers would also enable optical trapping and tracking, leading to improved biological analysis.
Read moreVirtual reality images created in back and front of a display
To better investigate the biological mechanism of microorganisms, we developed a novel virtual reality (VR) microscope which incorporates a head-mounted display (HMD) that creates VR images with a digital microscope. This type of VR microscope can be used with any type of optical microscope. The fabricated microscope is quite different from a common bi-focal device, and can create VR images on the back and front of the display. If the VR images are displayed with object (OBJ) images, they are observable in [2 x 2] (back and front VR images and OBJ images; 2x2=4 images). This feature can provide important information on microscopic OBJs, which can be employed in 3D biological analysis. Furthermore, if a laser light source is added to this microscope, the images can be observed in [3 x 2] (back and front laser VR images, VR images, and OBJ images; 3x2=6 images). The lasers would also enable optical trapping and tracking, leading to improved biological analysis.
Read moreBrightness and Appearance of Color for RGB LED Illumination
Discrete spectrum light sources are expected to become the next generation’s light sources. In this study, we investigated the brightness and appearance of RGB laser illumination, its brightness was 7% higher, and its color appearance was tinged yellowish-green compared with the conventional white LED illumination. In this paper, we verified both the brightness and appearance of color for RGB LED illumination which had a wider half width than that of RGB laser. The results showed that the brightness of RGB LED illumination was 10% higher, and the color appearance was tinged yellowish-green compared with a conventional white LED lamp at the same chromaticity coordinates.
Read moreOptimization of tunnel junction growth on m-plane GaN substrate for multi-quantum shell-based devices
Current injection through tunnel junctions (TJs) can enhance the external quantum efficiency of nanowire (NW) and multi-quantum-shell-based optical devices, compared. However, control of the impurity concentration profile is difficult in such tiny structure. In this study, we show a simple evaluation method of impurities in TJs growing flatly on m-plane GaN substrates, which have the same crystalline orientation as the luminescent surface of MQS/NWs. It was found to decrease the differential resistance by increase the concentration of Mg in p^(++)-GaN in the TJ.
Read moreAnalysis of impurity doping in tunnel junction grown on core–shell structure composed of GaInN/GaN multiple-quantum-shells and GaN nanowire
This study aimed to investigate and analyze the impurity doping characteristics in tunnel junctions (TJs) grown on core–shell structures, comprising GaInN/GaN multiple-quantum-shells (MQSs) and GaN nanowires. To this end, the impurity, structural, and electrical properties of the samples were characterized by scanning electron microscopy, scanning transmission electron microscopy, atom probe tomography (APT), nanoscale secondary ion mass spectrometry (NanoSIMS), and electroluminescence of the device which was fabricated for a prototype laser device to demonstrate an electrical operation of the MQSs layer. From the experimental results of NanoSIMS and APT, we demonstrated that the Mg-related problems in the TJ, such as the diffusion to the n++-GaN layer from the p+-GaN layer and formation of clusters in p+-GaN, are critical. Consequently, they cause a high operating voltage and dot-like spot emission of the light-emitting device. Based on the analysis, we suggested remedies and strategies to further improve the TJs that work well.
Read moreStructural and optical impacts of AlGaN undershells on coaxial GaInN/GaN multiple-quantum-shells nanowires
Abstract The superior crystalline quality of coaxial GaInN/GaN multiple-quantum shell (MQS) nanowires (NWs) was demonstrated by employing an AlGaN undershell during metal-organic chemical vapor deposition. Scanning transmission electron microscopy (STEM) results reveal that the NW structure consists of distinct GaInN/GaN regions on different positions of the NWs and the cores were dislocation-free. High-resolution atomic contrast STEM images verified the importance of AlGaN undershells in trapping the point defects diffused from n-core to MQSs (m-planes), as well as the improvement of the grown crystal quality on the apex region (c-planes). Time-integrated and time-resolved photoluminescence (PL) measurements were performed to clarify the mechanism of the emission within the coaxial GaInN/GaN MQS NWs. The improved internal quantum efficiency in the NW sample was attributed to the unique AlGaN undershell, which was able to suppress the point defects diffusion and reduce the dislocation densities on c-planes. Carrier lifetimes of 2.19 ns and 8.44 ns were derived from time-resolved PL decay curves for NW samples without and with the AlGaN undershell, respectively. Hence, the use of an AlGaN undershell exhibits promising improvement of optical properties for NW-based white and micro light-emitting diodes.
Read moreImproved Uniform Current Injection into Core‐Shell‐Type GaInN Nanowire Light‐Emitting Diodes by Optimizing Growth Condition and Indium‐Tin‐Oxide Deposition
The aim of this research is to realize high‐efficiency light‐emitting diodes (LEDs) with a 3D core‐shell GaN nanowire. This article describes the growth of 3D core‐shell GaN nanowires, the formation of indium tin oxide (ITO) around the p‐GaN outer shell of the nanowires, and the characteristics of the fabricated nanowire‐LED (NW‐LED). The structural properties of the n‐GaN core, GaInN/GaN multiquantum shell (MQS), p‐GaN outer shell, and ITO electrode are investigated by scanning electron microscopy and scanning transmission electron microscopy. In addition, the optical and electrical characteristics of the NW‐LEDs are evaluated. The findings show that the grown n‐GaN cores have a uniform height and diameter, the MQS is defect‐free with a uniform film thickness, and p‐GaN outer shells with a uniform thickness are grown on both the m‐ and c‐planes. Consequently, a NW‐LED that emits light from the entire chip area is successfully realized by depositing an ITO electrode that covers the p‐GaN outer shells with a uniform film thickness.
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