We welcome these two new members for M1.
- Sokkyu An : from Yokohama National University
- Kyohei Tsukamoto : from Kyushu University

Toshikata Ogata and Ryotaro Koshoji have completed the Master's Course of the Graduate School of Science at the University of Tokyo.

Toshitaka Ogata - 2019/4-2021/3, employment Proposal for construction of flat-band lattices by site removal and site addition
Ryotaro Koshoji - 2019/4-2021/3, Doctor's course Densest sphere packings and phase diagram

Ozaki Lab. welcomed 3 students who attended UTokyo Kashiwa Campus Science Camp (KSC2021).

Kazuki Hirota - freshman, Faculty of Science I
Nagi Atsuchi - freshman, Faculty of Science I
Ritaro Sato - freshman, Faculty of Science II

※The purpose of this program was that students intensively experience the "field of intellectual adventure" at the Advanced Research Department of the University of Tokyo Kashiwa Campus for four days as a winter program, and to gain basic training as a future researcher. In addition to the solid state physics course, 7 courses were offered on the themes of Industrial Sceince, Life, Energy and Materials, Cosmic, Atmosphere and Ocean, and Environment systmes.
For more details, please see here.

Ternary nanoclusters composed of rare metal atoms are expected as NOx reduction catalysts and are being actively studied experimentally. However, the details of the physical factors that govern the structure of nanoclusters have not been clarified. This time, we analyzed the structural properties of the ternary PdRuM (M = Pt, Rh, Ir) nanoclusters (about 55 atoms) in detail using first-principles calculation and Monte Carlo method. We figured out that in the case of naked clusters, Pd atoms with low surface energy are near the surface and tend to be located at the top of nanoclusters, and Ru atoms tend to aggregate in the core region of the cluster. Furthermore, it became clear that the interatomic distance near the surface tends to shrink more than in the case of a solid, and the degree of shrinkage is related to the number of occupied d-orbitals. On the other hand, it was found that when the surface is oxidized, Ru atoms move from the nuclear region to the vicinity of the surface and have a chemical bond with oxygen, which greatly stabilizes the cluster. These calculations suggest that the stable structure may change depending on the oxidation state of the nanoclusters.
The research results were published in RSC Advances. This was conducted in collaboration with Yamamuro Research Group of ISSP, The University of Tokyo. [2020/4/27]
For more details, please see here.

We have constructed a highly accurate interatomic potential of body-centered cubic lattice (BCC) iron by a machine learning technique based on the neural network (NN) method. In order to quantitatively understand the mechanical properties of BCC iron at the atomic level, an interatomic potential that can accurately reproduce the dislocation dynamics needs to be developed, while the embedded atom method (EAM) potential, which has been widely used so far, may not have enough accuracy. The NN potential we have constructed in this study can not only reproduce the Peierls barrier of the dislocation core by the first-principles calculation, but also accurately calculate the energy profile of the screw dislocation core. The newly developed NN potential is expected to apply for large-scale molecular dynamics simulations to investigate the mechanical properties of BCC iron.
The research results were published in Phys. Rev. Materials. This was conducted in collaboration with Mori Research Group of College of Industrial Technology. [2020/4/24]
For more details, please see here.

The density functional theory for superconductors is a method to obtain the superconducting transition temperature (Tc) from the first principles. It can take the electron-phonon interaction, the electron Coulomb interaction, and the spin fluctuation effect in a non-empirical way to do the calculation.We have formulated a method to handle the spin fluctuation effect and spin-orbit interaction at the same time, and for the first time, systematic accuracy verification of SCDFT was performed on 35 kinds of elemental metals (including non-superconductors). From this verification, we found the following;
(a) The spin fluctuation systematically reduces Tc of these elemental isotropic superconductors and improves the accuracy. This effect is more crucial in transition metals than in sp-electrons metals, and in particular, as it moves to 5d → 4d → 3d.
(b) The effect of spin-orbit interaction is weak in many systems except Sn, Re, Tl, and Pb. The change in Tc due to this effect is not equal and may increase or decrease.
(c) The non-superconductivity of noble metals, alkaline (earth) metals, and Sc can be reproduced.
These results offered a way for the search for superconducting materials by high-throughput calculation and the strategies to improve SCDFT itself.
The research results were published in Phys. Rev. B. This was conducted in collaboration with Tsuneyuki Research Group of department of Physics, The University of Tokyo. [2020/4/20]
For more details, please see here.

Porf. Ozaki will make an invited lecture in Science Lecture (December 24 @ Tamkang University, Taiwan)
- Taisuke Ozaki "Development of Low-order Scaling DFT Methods"

Version 3.9 of OpenMX has been released. This is general-purpose first-principles electronic state calculation software that is being developed mainly by the Ozaki Laboratory of the Institute of Solid State Physics, The University of Tokyo. [2019/12/3]
For more details, please see here.

We had a following visitor for joint research.
- Kaoru Yamazaki : IMR Tohoku Univ., Project Assistant Professor (Period：11/25-12/6, 2019)

Based on the Liechtenstein formula, we proposed a new method for efficiently calculating effective exchange coupling parameters between localized magnetic moments. To obtain effective exchange coupling parameters for periodic systems, k-space double integration is usually required. However, an efficient calculation method that avoids double integration has been found by using the continued fraction expansion method of the Fermi distribution function.
The research results were published in J. Phys. Soc. Jpn.. This was conducted in collaboration with Prof. Gohda's group of Tokyo Institute of Technology. [2019/10/21]
For more details, please see here.

It has been clarified by joint research of experiment and theory that a new single-layer h-BN is formed by nitriding the silicon grown epitaxially on the ZrB2 substrate. First-principles calculations show that the long-period moire patterns of single-layer h-BN observed in the experiment are reproduced consistently. The research results were published in J. Appl. Phys. This was conducted in collaboration with YAMADA-TAKAMURA Research Group of JAIST. [2019/10/4]
For more details, please see here.

We explained the theory and implementation of the order N method in density functional theory. This commentary was published as Chapter 4 of The Art of High Performance Computing for Computational Science, Vol. 2. Springer, Singapore, Geshi M. (eds). [2019/10/2]
For more details, please see here.

On MRM2019 (2019/12/10-14 at Yokohama Symposia), International Symposium of MRS-J, we will organize the symposium "Recent Advances in Computational Materials Science: Bridging Computations and Experiments" in the cluster ”A. Fundamentals for Materials”. Ozaki Lab members will make presentations as below.
- Mitsuaki Kawamura: "First-principles study of Rashba e?ect in quantum well states of Ag/Au(111) M"
- Masahiro Fukuda: "Structure map for AB2 type 2D monolayers by high-throughput DFT calculations"
For more details, please see here.

We had a following Research Intern.
- Li Hengyu: School of Science, The University of Tokyo (Period: 10/1/2019 - 3/31/2020)

We made an oral presentation as below in The 22th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-22) (Oct 28-30, 2019, Osaka University).
- Masahiro Fukuda: "Electronic stress tensor density based on the quantum field theory in surface material systems" (poster)
- HUNG, Shih-Hsuan "Structural investigation on ternary PdRuM (M=Pt, Rh or Ir) nanoparticles using first-principles calculations" (poster)
For more details, please see here.

We made an oral presentation as below in 2019 Annual Meeting (Condensed Matter Physics and Other Fields) of the Physical Society of Japan (Sep 10-13, 2019, Gifu Univ., Yanagito Campus).
- Mitsuaki Kawamura: "Benchmark of Density Functional Theory for Superconductors in Elemental"
- Masahiro Fukuda: "Local physical quantities based on the quantum field theory in surface material systems"
For more details, please see here.

We proposed a new formulation of the plus U method in non-collinear density functional theory. Using this method, we have analyzed the ground state of UO2 compound, and have clarified that this method correctly predicts the experimentally known 3k magnetic ordered phase and that its stabilization is realized by spin-orbit interaction and multipole exchange interaction.
The results of this research were published in Physical Review Materials.
This was conducted in collaboration with UK Atomic Energy Authority、Imperial College London, University of Vienna, Los Alamos ational Laboratory, and Universita di Bologna. [2019/8/26]
For more details, please see here.

We have theoretically found that it is possible to embed flat bands appearing in Lieb, Kagome, and checkerboard lattices into other structures. This study has revealed that a wide class of lattice systems have flat bands. The research results were published in Phys. Rev. B. This was conducted in collaboration with YAMADA-TAKAMURA Research Group of JAIST. [2019 July]
For more details, please see here.

We have a following visitor.
- Kaoru Yamazaki : IMR Tohoku Univ., Project Assistant Professor (Period：8/19-30, 2019)

A collaborative study that analyzed the structure and electronic state of the Mn₃Sn (0001) surface created by cleavage from both experiment and theory were published in Scientific Reports. This was conducted in collaboration with Hasegawa Lab and Nakatsuji Lab. of ISSP, University of Tokyo. [2019 July]
For more details, please see here.

We had following visitors.
- Dr. Hsueh, Hung-Chung: Professor/Tamkang University (Period: 7/8-12, 2019）
- Dr. Huang, Shin-Ming: Assist. Prof./National Sun Yat-Sen University (Period: 7/9-12, 2019）

The 7th International Symposium on Electronic and Atomic Structures - Frontiers in Material Science (June 27-28 @ Tamkang University, Taiwan)
- Chi-Cheng Lee "First-principles calculations of core-level spectroscopies in the absolute scale"
For more details, please see here.

The 17th Workshop on First-Principles Computational Materials Physics (June 24-25, 2019 @ Nat'l Tsing Hua Univ., Taiwan), we will make an oral presentation as below.
- Chi-Cheng Lee "Flat Bands Revealed in Two-Dimensional Materials with Long-Range Hopping"
For more details, please see here.

Dr. HUNG, Shih-Hsuan has arrived as a project researcher at Ozaki Lab. on June 1st.

A collaborative study of the thermoelectric properties of sulfide V_4-x Mn _x GeS ₈ (x = 0, 0.02, 0.05) with rocksalt structure as a unit of cluster structure analyzed from both experiment and theory are published in Japanese Journal of Applied Physics. This was conducted in collaboration with Koyano Laboratory of JAIST. [2019 May]
For more details, please see here.

We had a following Research Intern.
- HUNG, Shih-Hsuan: University of York (Period: 4/8-26, 2019)

We have developed GUI on the web for analyzing the molecular and crystal structure and for checking the OpenMX input/output files. The paper on this work result has been published in the Journal of Molecular Graphics and Modeling. [March 2019]
For more details, please see here.

We had a following Research Intern.
- Hirokazu Nitta : JAIST, Graduate School of Advanced Science and Technology, M2 (Period: 3/17-21, 2019)

2019 Annual (74th) Meeting (All divisions) of the Physical Society of Japan (March 14-17, 2019, Kyushu Univ., Ito Campus), we will make oral presentations as below.
- Masahiro Fukuda: "High-throughput DFT calculations for structure exploration of AB2 type 2D materials"
- Yung-Ting Lee: "Exploring key components of optical properties by analyzing partial conductivity and permittivity in a band structure"
For more details, please see here.

19th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods (January 11-19, 2019, @Trieste in Italy), we will make poster presentations as below.
- Masahiro Fukuda: "High-throughput DFT calculations to explore structures of AB2 type monolayers"
- Chi-Cheng Lee: "First-principles study of dielectric permittivity in (C4H9NH3)2PbI4 using atomic basis functions″
For more details, please see here.

A paper on development of an efficient O (N) divide-and-conquer method based on localized natural orbitals has been published in Phys. Rev. B. It is the result of collaborative research with Wuhan Science and Technology University. [2018 December]
For more details, please see here.

A collaborative study on that experiments and simulations have revealed detailed buckling structure of silicene formed on Ag (111) substrates has been published in Phys. Rev. B. This was conducted in collaboration with Sugimoto Group of the University of Tokyo, GSFS. [2018 November]
For more details, please see here.

A collaborative study on that the local structure and the electronic states of Pt atoms monodispersed on graphene were clarified has been published in the Journal of Physical Chemistry C. This was conducted in collaboration with Gohara Group of Hokkaido University and Yoshinobu Group of the University of Tokyo, ISSP. [2018 November]
For more details, please see here.

The 4th Symposium of Post-K Priority Issues (7)（2018/12/17-18, ISSP, University of Tokyo), we will make a poster presentation as below.
- Masahiro Fukuda: "High-throughput DFT calculations for exploration of AB2 type monolayer structures"
For more details, please see here.

Kakehashi:TIA（2018/12/3, University of Tokyo Kashiwanoha Campus Station Satellite), we made poster presentations as below.
- Masahiro Fukuda: "Structure search for AB2 type monolayers by high-throughput DFT calculations"
- Chi-Cheng Lee: "First-principles studies of binding energies of core electrons in silicene, borophene, and Pt on graphene″
- Yung-Ting Lee: "Exploring key components of optical properties by analyzing partial conductivity and permittivity in a band structure"
For more details, please see here.

The 21st Asian Workshop on First-Principles Electronic Structure Calculations（2018/10/29-31, KAIST, Daejeon, Korea）, we made poster presentations.
- Taisuke ozaki: "Efficient O(N) divide-conquer method with localized natural orbitals"
- Chi-Cheng Lee: "Revisiting Anomalous Hall Conductivity in BCC Iron via First-Principles Tight-Binding Calculations using Pseudo Atomic Orbitals″
- Masahiro Fukuda: "Structure exploration for AB2 type monolayers by high-throughput DFT calculations"
For more details, please see here.

The 13th Open Symposium of Elements Strategy Initiative for Catalysts and Batteries (2018/10/24, Funai Tetsuro Auditorium, Kyoto Univ.): Specially Invited Speech
- Taisuke Ozaki: "Development of O(N) first-principles electronic structure calculation methods and its applications"
For more details, please see here.

We had/will have following Research Interns.
- Hirokazu Nitta : JAIST, Graduate School of Advanced Science and Technology, M2 (Period: 9/18-28, 2018)
- Kaoru Yamazaki : IMR Tohoku Univ., Project Assistant Professor (Period：11/6-16, 2018)

At JPS 2018 Autumn Meeting, three members in Ozaki Laboratory made presentations as below.
- Masaharu Fukuda："Evaluation of chemical bonding force between atoms on AFM tip and silicene on the basis of first-principles calculation" (oral)
- Chi-Cheng Lee："First-principles tight-binding calculations of optical conductivity using non-orthogonal atomic basis functions" (oral)
- Yung-Ting Lee："OpenMX Viewer: a web-based crystalline and molecular graphical user interface program" (poster)

We had following two Research Interns.
- Tan Zhang : Institute of Physics, Chinese Academy of Sciences, PhD candidate, 7/16-27, 2018）
- Jingning Zhang : University of Science and Technology of China, The 3rd grade, 7/1-8/31, 2018）

A study on verification of a method to calculate exchange interaction parameters between localized spins based on magnetic force theorem has been published in Phys. Rev. B. The research was conducted in collaboration with the Prof. Myung Joon Han group of KAIST. [2018/3/19]
"Reliability and applicability of magnetic-force linear response theory: Numerical parameters, predictability, and orbital resolution"

A study on elementary processes of desolvation of Li ion in Li ion battery has been published in Phys. Chem. Chem. Phys. The research was conducted in collaboration with Nissan ARC and National Institute of Advanced Industrial Science and Technology (AIST). [2018/3/5]
"Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: Transition-state and free-energy profiles by large scale first-principles dynamic"

A paper on first-principles electronic structure calculations of β12 borophene by Dr. Chi-Cheng Lee has been published in Phys. Rev. B. The research was conducted in collaboration with the Prof. Matsuda group of ISSP, Univ. of Tokyo, the Prof. Kumigashira group of High Energy Accelerator Research Organization (KEK), the Prof. Kondo of Tsukuba Univ., and the Prof. D'angelo group of Sorbonne Universite. [2018/2/20]
"Peculiar bonding associated with atomic doping and hidden honeycombs in borophene"

A study on high-throughput screening of thermoelectric materials using first-principles calculations has been published in Journal of Electronic Materials. The research was conducted in collaboration with the Koyano group of JAIST and the Takeuchi group of Toyota Technological Institute, and is a part of the doctor thesis of Dr. Miyata in JAIST who performed a secondary theme in the Ozaki group of ISSP. [2017/12/21]
"High-Throughput Screening of Sulfide Thermoelectric Materials Using Electron Transport Calculations with OpenMX and BoltzTraP"

At JPS 73rd Annual Meeting 2018, two members in Ozaki Laboratory made presentations as below.
- Masaharu Fukuda："Self-energy correction term for linear-scaling NEGF method and its energy pole dependency"
- Chi-Cheng Lee：Bonding nature of borophene revealed by the binding energy of core electrons

We had following Research Interns.
- Hirokazu Nitta : JAIST, Graduate School of Advanced Science and Technology, M1, 2/12-2/17
- Naoya Yamaguchi : Kanazawa Univ., Graduate School of Natural Science & Techonology, D1, 2/12-2/23
- Monika Nur : Kanazawa Univ., Graduate School of Natural Science & Techonology, D1, 2/12-2/23

2017/12/１ Friday, Prof. Kaoru Ohno (YNU) made a lecture at ISSP Riron seminar. The title was "Recent Progress in a Calculation Method of Quasiparticle Spectra". For details, please see here.

2017/11, Atsuko Miura has joined Ozaki Laboratory as a technical assistant.

Absolute Binding Energies of Core Levels in Solids from First Principles. A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in the framework of density functional theory. For details, please see here.

Appeared in Nikkei-on-line, Nikkan Kogyo online, OPTRONICS ONLINE etc.

The Winter School on DFT: Theories and Practical Aspects was held in 19-23 Dec. 2016. For more information, please see the following website: http://www.openmx-square.org/workshop/winter_school16/index.html

The 18th Asian Workshop on First-Principles Electronic Structure Calculations was held in 9-11 Nov. 2015. For more information, please see the following website: http://www.issp.u-tokyo.ac.jp/public/asian18/index.html

The 3rd hands-on workshop on electronic structure methods implemented in OpenMX and QMAS codes was held at the Institute for Solid State Physics (ISSP), the University of Tokyo, Japan, in 11-13 May, 2015
http://www.openmx-square.org/workshop/workshop15/index.html

The best poster award at ISC'14, held in June 22-26, 2014, Leipzig, Germany, was given for the research
" OpenFFT: An Open-Source Package for 3-D FFTs with Minimal Volume of Communication" by Truong Vinh Truong Duy and Taisuke Ozaki.

The study entitled "A method of orbital analysis for large-scale first-principles simulations" was published in J. Chem. Phys. (Published online June 24). The research was conducted in collaboration with Dr. Ohwaki of NISSAN Research Center and Dr. Ohtani of AIST. J. Chem. Phys. 140, 244105 (10 pages) (2014)

The study entitled "Strain effects on the magnetic anisotropy of Y₂Fe₁₄B examined by first-principles calculations" was published in Appl. Phys. Lett. (Published online June 16). The research was conducted in collaboration with Prof. Gohda's group of Tokyo Institute of Technology and Prof. Tsuneyuki's group of University of Tokyo. Appl. Phys. Lett. 104, 242403 (4 pages) (2014)

Prof. Ozaki gave two lectures on O(N) methods for DFT calculations as a part of a lecture course "scientific computing B" organized by CMSI on 12 and 19th June in Osaka University. The materials shown in the lectures can be downloaded from the CMSI website.

Prof. Ozaki had left his position at JAIST at the end of May 2014, and as of June 1st, he has moved as a Project Professor to Institute for Solid State Physics (ISSP),The University of Tokyo, and largely involved in Computational Materials Science Initiative (CMSI). Thank you so much for all the support during the time I worked for JAIST.