Zobrazeno 1 - 10
of 376
pro vyhledávání: '"Hongo, Kenta"'
Autor:
Ichibha, Tom, Nikaido, Yutaka, Bennett, M. Chandler, Krogel, Jaron T., Hongo, Kenta, Maezono, Ryo, Reboredo, Fernando A.
Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have developed locality error free effective core potentials, pseudo-Hamilton
Externí odkaz:
http://arxiv.org/abs/2310.08238
Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature. Recent structural characterization has r
Externí odkaz:
http://arxiv.org/abs/2212.10814
Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastrow-Slater determinant ansatz with a more flexible JsAGPs (Jastrow corr
Externí odkaz:
http://arxiv.org/abs/2211.05447
The recent high-pressure experimental discovery of superconductivity in (La,Y)H$_{10}$, (La,Ce)H$_{9}$, (La,Ce)H$_{10}$, (Y,Ce)H$_{9}$, and (La,Nd)H$_{10}$ shows that the ternary rare-earth clathrate hydride can be promising candidate for high-temper
Externí odkaz:
http://arxiv.org/abs/2210.06371
Autor:
Song, Peng, Kawaguchi, Mari, Masubuchi, Yuji, Oqmhula, Kenji, Nakano, Kousuke, Maezono, Ryo, Hongo, Kenta
Polymers containing nitrogen have attracted much attention in connection with their application to high energy density materials (HEDMs), in which energy is inherent in the triple bond. It is an interesting question whether such polymerized phases ap
Externí odkaz:
http://arxiv.org/abs/2207.06181
Publikováno v:
Comput. Mater. Sci. 214 (2022) 111714
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material. $U$ is compu
Externí odkaz:
http://arxiv.org/abs/2205.07218
Recent progress on theoretical predictions of ternary superhydrides and their subsequent experimental confirmations have introduced us with a new generation of superconductors, having the potential to realize the synthesis of the most anticipated roo
Externí odkaz:
http://arxiv.org/abs/2205.05906
Lanthanum, yttrium, and cerium hydrides are the three most well-known superconducting binary hydrides (La-H, Y-H, and Ce-H systems), which have gained great attention in both theoretical and experimental studies. Recent studies have shown that ternar
Externí odkaz:
http://arxiv.org/abs/2204.01921
Autor:
Prayogo, Genki I., Tirelli, Andrea, Utimula, Keishu, Hongo, Kenta, Maezono, Ryo, Nakano, Kousuke
A common approach for studying a solid solution or disordered system within a periodic ab-initio framework is to create a supercell in which a certain amount of target elements is substituted with other ones. The key to generating supercells is deter
Externí odkaz:
http://arxiv.org/abs/2111.13409
Autor:
Nikaido, Yutaka, Ichibha, Tom, Hongo, Kenta, Reboredo, Fernando A., Kumar, K. C. Hari, Mahadevan, Priya, Maezono, Ryo, Nakano, Kousuke
Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental properties, is still under debate. The ab initio determination of the ground
Externí odkaz:
http://arxiv.org/abs/2111.12390