ADAPT-QSCI: Adaptive Construction of an Input State for Quantum-Selected Configuration Interaction

Yuya O. Nakagawa, Masahiko Kamoshita, Wataru Mizukami, Shotaro Sudo, Yu-ya Ohnishi

Journal of Chemical Theory and Computation　2024/12/24　Research paper (scientific journal)

Taming Multi-Domain, -Fidelity Data: Towards Foundation Models for Atomistic Scale Simulations

Tomoya Shiota, Kenji Ishihara, Tuan Minh Do, Toshio Mori, Wataru Mizukami

2024/12/17

Directly monitoring the dynamic in vivo metabolisms of hyperpolarized 13 C-oligopeptides

Yohei Kondo, Yutaro Saito, Tomohiro Seki, Yoichi Takakusagi, Norikazu Koyasu, Keita Saito, Jumpei Morimoto, Hiroshi Nonaka, Koichiro Miyanishi, Wataru Mizukami, Makoto Negoro, Abdelazim E. Elhelaly, Fuminori Hyodo, Masayuki Matsuo, Natarajan Raju, Rolf E. Swenson, Murali C. Krishna, Kazutoshi Yamamoto, Shinsuke Sando

Science Advances　2024/10/18　Research paper (scientific journal)

Lazy Qubit Reordering for Accelerating Parallel State-Vector-based Quantum Circuit Simulation

Yusuke Teranishi, Shoma Hiraoka, Wataru Mizukami, Masao Okita, Fumihiko Ino

arXiv preprint arXiv:2410.04252　2024/10/05

Ab initio extended Hubbard model of short polyenes for efficient quantum computing

Yuichiro Yoshida, Nayuta Takemori, Wataru Mizukami

The Journal of Chemical Physics　2024/08/28　Research paper (scientific journal)

Universal neural network potentials as descriptors: towards scalable chemical property prediction using quantum and classical computers

Tomoya Shiota, Kenji Ishihara, Wataru Mizukami

Digital Discovery　Vol. 3　No. 9　p. 1714-1728　2024/07/16　Research paper (scientific journal)

Chebyshev Approximated Variational Coupled Cluster for Quantum Computing

Luca Erhart, Yuichiro Yoshida, Viktor Khinevich, Wataru Mizukami

arXiv　2024/06/11

Coupled cluster method tailored with quantum computing

Luca Erhart, Yuichiro Yoshida, Viktor Khinevich, Wataru Mizukami

Physical Review Research　2024/06/03　Research paper (scientific journal)

Current numbers of qubits and their uses

Tsubasa Ichikawa, Hideaki Hakoshima, Koji Inui, Kosuke Ito, Ryo Matsuda, Kosuke Mitarai, Koichi Miyamoto, Wataru Mizukami, Kaoru Mizuta, Toshio Mori, Yuichiro Nakano, Akimoto Nakayama, Ken N. Okada, Takanori Sugimoto, Souichi Takahira, Nayuta Takemori, Satoyuki Tsukano, Hiroshi Ueda, Ryo Watanabe, Yuichiro Yoshida, Keisuke Fujii

Nature Reviews Physics　2024/05/31　Research paper (scientific journal)

Hunting for quantum-classical crossover in condensed matter problems

Nobuyuki Yoshioka, Tsuyoshi Okubo, Yasunari Suzuki, Yuki Koizumi, Wataru Mizukami

npj Quantum Information　Vol. 10　No. 1　2024/04/29　Research paper (scientific journal)

Solvent Distribution Effects on Quantum Chemical Calculations with Quantum Computers

Yuichiro Yoshida, Wataru Mizukami, Norio Yoshida

Journal of Chemical Theory and Computation　2024/02/20　Research paper (scientific journal)

Balancing error budget for fermionic k-RDM estimation

Nayuta Takemori, Yusuke Teranishi, Wataru Mizukami, Nobuyuki Yoshioka

2023/12/29

Comparative study on compact quantum circuits of hybrid quantum-classical algorithms for quantum impurity models

Rihito Sakurai, Oliver J. Backhouse, George H. Booth, Wataru Mizukami, Hiroshi Shinaoka

2023/12/07

A comprehensive survey on quantum computer usage: How many qubits are employed for what purposes?

Tsubasa Ichikawa, Hideaki Hakoshima, Koji Inui, Kosuke Ito, Ryo Matsuda, Kosuke Mitarai, Koichi Miyamoto, Wataru Mizukami, Kaoru Mizuta, Toshio Mori, Yuichiro Nakano, Akimoto Nakayama, Ken N. Okada, Takanori Sugimoto, Souichi Takahira, Nayuta Takemori, Satoyuki Tsukano, Hiroshi Ueda, Ryo Watanabe, Yuichiro Yoshida, Keisuke Fujii

2023/07/30　Research paper (other academic)

Bottom-up design of peptide nanoshapes in water using oligomers of N-methyl-L/D-alanine

Jumpei Morimoto, Yota Shiratori, Marin Yokomine, Takumi Ueda, Takayuki Nakamuro, Kiyofumi Takaba, Saori Maki-Yonekura, Koji Umezawa, Koichiro Miyanishi, Yasuhiro Fukuda, Takumu Watanabe, Wataru Mizukami, Koh Takeuchi, Koji Yonekura, Eiichi Nakamura, Shinsuke Sando

2023/05/16　Research paper (other academic)

Perturbation theory with quantum signal processing

Kosuke Mitarai, Kiichiro Toyoizumi, Wataru Mizukami

Quantum　Vol. 7　p. 1000-1000　2023/05/12　Research paper (scientific journal)

Analytical Formulation of the Second-Order Derivative of Energy for the Orbital-Optimized Variational Quantum Eigensolver: Application to Polarizability

Yuya O. Nakagawa, Jiabao Chen, Shotaro Sudo, Yu Ya Ohnishi, Wataru Mizukami

Journal of Chemical Theory and Computation　Vol. 19　No. 7　p. 1998-2009　2023/04　Research paper (scientific journal)

Universal noise-precision relations in variational quantum algorithms

Kosuke Ito, Wataru Mizukami, Keisuke Fujii

Physical Review Research　Vol. 5　No. 2　2023/04　Research paper (scientific journal)

Quantum-Selected Configuration Interaction: classical diagonalization of Hamiltonians in subspaces selected by quantum computers

Keita Kanno, Masaya Kohda, Ryosuke Imai, Sho Koh, Kosuke Mitarai, Wataru Mizukami, Yuya O. Nakagawa

2023/02/22　Research paper (other academic)

Constructing Local Bases for a Deep Variational Quantum Eigensolver for Molecular Systems

Luca Erhart, Kosuke Mitarai, Wataru Mizukami, Keisuke Fujii

Physical Review Applied　Vol. 18　No. 6　2022/12/16　Research paper (scientific journal)

Quantifying fermionic nonlinearity of quantum circuits

Shigeo Hakkaku, Yuichiro Tashima, Kosuke Mitarai, Wataru Mizukami, Keisuke Fujii

Physical Review Research　Vol. 4　No. 4　2022/10　Research paper (scientific journal)

Quantum expectation-value estimation by computational basis sampling

Kohda, M., Imai, R., Kanno, K., Mitarai, K., Mizukami, W., Nakagawa, Y.O.

Physical Review Research　Vol. 4　No. 3　2022/09/02　Research paper (scientific journal)

Quadratic Clifford expansion for efficient benchmarking and initialization of variational quantum algorithms

Mitarai, K., Suzuki, Y., Mizukami, W., Nakagawa, Y.O., Fujii, K.

Physical Review Research　Vol. 4　No. 3　2022/07/06　Research paper (scientific journal)

Hybrid quantum-classical algorithm for computing imaginary-time correlation functions

Sakurai, R., Mizukami, W., Shinaoka, H.

Physical Review Research　Vol. 4　No. 2　2022/06/16　Research paper (scientific journal)

Prediction of ¹H Singlet Relaxation via Intermolecular Dipolar Couplings Using the Molecular Dynamics Method

K. Miyanishi, W. Mizukami, M. Motoyama, N. Ichijo, A. Kagawa, M. Negoro, M. Kitagawa

The Journal of Physical Chemistry B　Vol. 126　No. 19　p. 3530-3538　2022/05/19　Research paper (scientific journal)

Deep Variational Quantum Eigensolver: A Divide-And-Conquer Method for Solving a Larger Problem with Smaller Size Quantum Computers

Fujii, Keisuke, Mizuta, Kaoru, Ueda, Hiroshi, Mitarai, Kosuke, Mizukami, Wataru, Nakagawa, Yuya O.

PRX Quantum　Vol. 3　No. 1　p. 010346-010346　2022/03　Research paper (scientific journal)

A comprehensive study on how to construct local bases in deep variational quantum eigensolver for molecular systems

Luca Erhart, Kosuke Mitarai, Wataru Mizukami, Keisuke Fujii

arXiv　2022/02/17

Structure-based relaxation analysis reveals C-terminal [1-13C]glycine-d2 in peptides has long spin-lattice relaxation time that is applicable to in vivo hyperpolarized magnetic resonance studies

Yohei Kondo, Yutaro Saito, Tomohiro Seki, Yoichi Takakusagi, Jumpei Morimoto, Hiroshi Nonaka, Koichiro Miyanishi, Wataru Mizukami, Makoto Negoro, Abdelazim Elsayed Elhelaly, Fuminori Hyodo, Masayuki Matsuo, Natarajan Raju, Rolf Swenson, Murali C. Krishna, Kazutoshi Yamamoto, Shinsuke S, o

ChemRxiv　2022/01/28　Research paper (scientific journal)

Analytical Energy Gradient for State-Averaged Orbital-Optimized Variational Quantum Eigensolvers and Its Application to a Photochemical Reaction

Omiya, K., Nakagawa, Y.O., Koh, S., Mizukami, W., Gao, Q., Kobayashi, T.

Journal of Chemical Theory and Computation　Vol. 18　No. 2　2022/01/21　Research paper (scientific journal)

Variational quantum simulation for periodic materials

Yoshioka, N., Sato, T., Nakagawa, Y.O., Ohnishi, Y.-Y., Mizukami, W.

Physical Review Research　Vol. 4　No. 1　2022　Research paper (scientific journal)

$^1$H singlet relaxation time prediction via intermolecular dipolar coupling using the molecular dynamics method

Koichiro Miyanishi, Wataru Mizukami, Makoto Motoyama, Naoki Ichijo, Akinori Kagawa, Makoto Negoro, Masahiro Kitagawa

arXiv　2021/10/20

Solving quasiparticle band spectra of real solids using neural-network quantum states

Yoshioka, N., Mizukami, W., Nori, F.

Communications Physics　Vol. 4　No. 1　2021/05/21　Research paper (scientific journal)

The impact of surface Cu2+ of ZnO/(Cu1−xZnx)O heterostructured nanowires on the adsorption and chemical transformation of carbonyl compounds

Jiangyang Liu, Kazuki Nagashima, Yuki Nagamatsu, Takuro Hosomi, Hikaru Saito, Chen Wang, Wataru Mizukami, Guozhu Zhang, Benjarong Samransuksamer, Tsunaki Takahashi, Masaki Kanai, Takao Yasui, Yoshinobu Baba, Takeshi Yanagida

Chemical Science　Vol. 12　No. 14　p. 5073-5081　2021　Research paper (scientific journal)

A thermally robust and strongly oxidizing surface of WO3 hydrate nanowires for electrical aldehyde sensing with long-term stability

Guozhu Zhang, Takuro Hosomi, Wataru Mizukami, Jiangyang Liu, Kazuki Nagashima, Tsunaki Takahashi, Masaki Kanai, Takeharu Sugiyama, Takao Yasui, Yuriko Aoki, Yoshinobu Baba, Johnny C. Ho, Takeshi Yanagida

Journal of Materials Chemistry A　Vol. 9　No. 9　p. 5815-5824　2021　Research paper (scientific journal)

Face-selective tungstate ions drive zinc oxide nanowire growth direction and dopant incorporation

Jiangyang Liu, Kazuki Nagashima, Hiroki Yamashita, Wataru Mizukami, Jun Uzuhashi, Takuro Hosomi, Masaki Kanai, Xixi Zhao, Yoshinori Miura, Guozhu Zhang, Tsunaki Takahashi, Masaru Suzuki, Daiki Sakai, Benjarong Samransuksamer, Yong He, Tadakatsu Ohkubo, Takao Yasui, Yuriko Aoki, Johnny C. Ho, Yoshinobu Baba, Takeshi Yanagida

Communications Materials　Vol. 1　No. 1　2020/12　Research paper (scientific journal)

Microscopic Hopping Mechanism of an Isolated PTCDA Molecule on a Reactive Ge(001) Surface

Tomoya Shiota, Wataru Mizukami, Hiroshi Tochihara, Kazuma Yagyu, Takayuki Suzuki, Yuriko Aoki

The Journal of Physical Chemistry C　Vol. 124　No. 45　p. 24704-24712　2020/10/29　Research paper (scientific journal)

Neural-Network Quantum States for the Electronic Structure of Real Solids

Wataru Mizukami

arXiv　2020/10/03

Double-Step Modulation of the Pulse-Driven Mode for a High-Performance SnO2 Micro Gas Sensor: Designing the Particle Surface via a Rapid Preheating Process

Koichi Suematsu, Yuki Hiroyama, Wataru Harano, Wataru Mizukami, Ken Watanabe, Kengo Shimanoe

ACS Sensors　Vol. 5　No. 11　p. 3449-3456　2020/10/02　Research paper (scientific journal)

Selective Detection of Toluene Using Pulse-Driven SnO2 Micro Gas Sensors

Koichi Suematsu, Tokiharu Oyama, Wataru Mizukami, Yuki Hiroyama, Ken Watanabe, Kengo Shimanoe

ACS Applied Electronic Materials　Vol. 2　No. 9　p. 2913-2920　2020/09/22　Research paper (scientific journal)

Orbital optimized unitary coupled cluster theory for quantum computer

Wataru Mizukami, Kosuke Mitarai, Yuya O. Nakagawa, Takahiro Yamamoto, Tennin Yan, Yu-ya Ohnishi

Physical Review Research　Vol. 2　No. 3　2020/09/16　Research paper (scientific journal)

Theory of analytical energy derivatives for the variational quantum eigensolver

Wataru Mizukami

Physical Review Research　2020/02/05　Research paper (scientific journal)

Monovalent sulfur oxoanions enable millimeter-long single-crystalline h-WO₃ nanowire synthesis

Guozhu Zhang, Chen Wang, Wataru Mizukami, Takuro Hosomi, Kazuki Nagashima, Hideto Yoshida, Kentaro Nakamura, Tsunaki Takahashi, Masaki Kanai, Takao Yasui, Yuriko Aoki, Yoshinobu Baba, Takeshi Yanagida

Nanoscale　Vol. 12　No. 16　p. 9058-9066　2020

Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers

Mashkovtsev, D., Mizukami, W., Korchowiec, J., Stachowicz-Kuśnierz, A., Aoki, Y.

Journal of Computational Chemistry　Vol. 41　No. 25　p. 2203-2212　2020　Research paper (scientific journal)

Monovalent sulfur oxoanions enable millimeter-long single-crystalline: H-WO<inf>3</inf> nanowire synthesis

Zhang, G., Wang, C., Mizukami, W., Hosomi, T., Nagashima, K., Yoshida, H., Nakamura, K., Takahashi, T., Kanai, M., Yasui, T., Aoki, Y., Baba, Y., Yanagida, T.

Nanoscale　Vol. 12　No. 16　2020　Research paper (scientific journal)

Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces

Wang, C., Hosomi, T., Nagashima, K., Takahashi, T., Zhang, G., Kanai, M., Zeng, H., Mizukami, W., Shioya, N., Shimoaka, T., Tamaoka, T., Yoshida, H., Takeda, S., Yasui, T., Baba, Y., Aoki, Y., Terao, J., Hasegawa, T., Yanagida, T.

Nano Letters　Vol. 19　No. 4　p. 2443-2449　2019　Research paper (scientific journal)

Synthesis of Monodispersedly Sized ZnO Nanowires from Randomly Sized Seeds

Xixi Zhao, Kazuki Nagashima, Guozhu Zhang, Takuro Hosomi, Hideto Yoshida, Yuya Akihiro, Masaki Kanai, Wataru Mizukami, Zetao Zhu, Tsunaki Takahashi, Masaru Suzuki, Benjarong Samransuksamer, Gang Meng, Takao Yasui, Yuriko Aoki, Yoshinobu Baba, Takeshi Yanagida

Nano Letters　Vol. 20　No. 1　p. 599-605　2019　Research paper (scientific journal)

Large Hydrogen-Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association

Xie, W.J., Cha, S., Ohto, T., Mizukami, W., Mao, Y., Wagner, M., Bonn, M., Hunger, J., Nagata, Y.

Chem　Vol. 4　No. 11　p. 2615-2627　2018　Research paper (scientific journal)

Trimethylamine-N-oxide: Its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations

Ohto, T., Hunger, J., Backus, E.H.G., Mizukami, W., Bonn, M., Nagata, Y.

Physical Chemistry Chemical Physics　Vol. 19　No. 10　p. 6909-6920　2017　Research paper (scientific journal)

Mechanisms for Two-Step Proton Transfer Reactions in the Outward-Facing Form of MATE Transporter

Nishima, W., Mizukami, W., Tanaka, Y., Ishitani, R., Nureki, O., Sugita, Y.

Biophysical Journal　Vol. 110　No. 6　p. 1346-1354　2016　Research paper (scientific journal)

Unveiling the Amphiphilic Nature of TMAO by Vibrational Sum Frequency Generation Spectroscopy

Ohto, T., Backus, E.H.G., Mizukami, W., Hunger, J., Bonn, M., Nagata, Y.

Journal of Physical Chemistry C　Vol. 120　No. 31　p. 17435-17443　2016　Research paper (scientific journal)

Ab initio vibrational spectroscopy of cis- and trans-Formic acid from a global potential energy surface

Tew, D.P., Mizukami, W.

Journal of Physical Chemistry A　Vol. 120　No. 49　p. 9815-9828　2016　Research paper (scientific journal)

Density matrix renormalization group for ab initio calculations and associated dynamic correlation methods: A review of theory and applications

Yanai, T., Kurashige, Y., Mizukami, W., Chalupský, J., Lan, T.N., Saitow, M.

International Journal of Quantum Chemistry　Vol. 115　No. 5　p. 283-299　2015　Research paper (scientific journal)

Relativistic Internally Contracted Multireference Electron Correlation Methods

Shiozaki, T., Mizukami, W.

Journal of Chemical Theory and Computation　Vol. 11　No. 10　p. 4733-4739　2015　Research paper (scientific journal)

Distortion of ethyne on coordination to silver acetylide, C <inf>2</inf>H<inf>2</inf>⋯AgCCH, characterised by broadband rotational spectroscopy and ab initio calculations

Stephens, S.L., Zaleski, D.P., Mizukami, W., Tew, D.P., Walker, N.R., Legon, A.C.

Journal of Chemical Physics　Vol. 140　No. 12　2014　Research paper (scientific journal)

Changes in the geometries of C<inf>2</inf>H<inf>2</inf> and C<inf>2</inf>H<inf>4</inf> on coordination to CuCl revealed by broadband rotational spectroscopy and ab-initio calculations

Stephens, S.L., Bittner, D.M., Mikhailov, V.A., Mizukami, W., Tew, D.P., Walker, N.R., Legon, A.C.

Inorganic Chemistry　Vol. 53　No. 19　p. 10722-10730　2014　Research paper (scientific journal)

A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression

Mizukami, W., Habershon, S., Tew, D.P.

Journal of Chemical Physics　Vol. 141　No. 14　2014　Research paper (scientific journal)

More π electrons make a difference: Emergence of many radicals on graphene nanoribbons studied by Ab initio DMRG theory

Mizukami, W., Kurashige, Y., Yanai, T.

Journal of Chemical Theory and Computation　Vol. 9　No. 1　p. 401-407　2013　Research paper (scientific journal)

A second-order multi-reference perturbation method for molecular vibrations

Mizukami, W., Tew, D.P.

Journal of Chemical Physics　Vol. 139　No. 19　2013　Research paper (scientific journal)

Molecular geometry of OC...AgI determined by broadband rotational spectroscopy and ab initio calculations

Stephens, S.L., Mizukami, W., Tew, D.P., Walker, N.R., Legon, A.C.

Journal of Chemical Physics　Vol. 136　No. 6　2012　Research paper (scientific journal)

H <inf>2</inf>S⋯Ag-I synthesized by a laser-ablation method and identified by its rotational spectrum

Riaz, S.Z., Stephens, S.L., Mizukami, W., Tew, D.P., Walker, N.R., Legon, A.C.

Chemical Physics Letters　Vol. 531　p. 1-5　2012　Research paper (scientific journal)

Distortion of ethyne on formation of a π complex with silver chloride: C <inf>2</inf>H <inf>2</inf>Ag-Cl characterised by rotational spectroscopy and ab initio calculations

Stephens, S.L., Mizukami, W., Tew, D.P., Walker, N.R., Legon, A.C.

Journal of Chemical Physics　Vol. 137　No. 17　2012　Research paper (scientific journal)

The halogen bond between ethene and a simple perfluoroiodoalkane: C <inf>2</inf>H <inf>4</inf>⋯ICF <inf>3</inf> identified by broadband rotational spectroscopy

Stephens, S.L., Mizukami, W., Tew, D.P., Walker, N.R., Legon, A.C.

Journal of Molecular Spectroscopy　Vol. 280　No. 1　p. 47-53　2012　Research paper (scientific journal)

A dual-level approach to four-component relativistic density-functional theory

Mizukami, W., Nakajima, T., Hirao, K., Yanai, T.

Chemical Physics Letters　Vol. 508　No. 1-3　p. 177-181　2011　Research paper (scientific journal)

Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations

Mizukami, W., Kurashige, Y., Yanai, T.

Journal of Chemical Physics　Vol. 133　No. 9　2010　Research paper (scientific journal)

Ab initio study of the excited singlet states of all-trans α,ω -diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation

Mizukami, W., Kurashige, Y., Ehara, M., Yanai, T., Itoh, T.

Journal of Chemical Physics　Vol. 131　No. 17　2009　Research paper (scientific journal)