Takeshi Yanai

发表

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

N. Handy, D. Tew, T. Yanai, 2004 .

Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets.

Quan Manh Phung, Masaya Hagai, Xiao-Gen Xiong, 2020, Physical chemistry chemical physics : PCCP.

Projector Augmented Wave Method with Gauss-type Atomic Orbital Basis: Implementation of Generalized Gradient Approximation and Mesh Grid Quadrature.

Akira Sugiura, Takeshi Yanai, Xiao-Gen Xiong, 2020, Journal of chemical theory and computation.

A pentanuclear iron catalyst designed for water oxidation

Satoshi Kawata, Shigeyuki Masaoka, Masaya Okamura, 2016, Nature.

Multiresolution quantum chemistry: basic theory and initial applications.

Gregory Beylkin, Takeshi Yanai, Robert J Harrison, 2004, The Journal of chemical physics.

A long-range-corrected time-dependent density functional theory.

K. Hirao, T. Yanai, Y. Tawada, 2004, The Journal of chemical physics.

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

T. Yanai, W. Mizukami, Yuki Kurashige, 2010, The Journal of chemical physics.

Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory.

T. Yanai, T. Shiozaki, Takeshi Yanai, 2016, Journal of chemical theory and computation.

Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic (2)Σ and Vinyl Radicals as Test Cases.

T. Yanai, Tran Nguyen Lan, Yuki Kurashige, 2014, Journal of chemical theory and computation.

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

Wataru Mizukami, Takeshi Yanai, Yuki Kurashige, 2015 .

Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

T. Yanai, Yuki Kurashige, J. Chalupský, 2014, Physical chemistry chemical physics : PCCP.

Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

G. Chan, T. Yanai, Yuki Kurashige, 2013, Nature chemistry.

Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides.

So Hirata, Kimihiko Hirao, Takahito Nakajima, 2004, The Journal of chemical physics.

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

Robert J. Harrison, Álvaro Vázquez-Mayagoitia, Rebecca Hartman-Baker, 2015, SIAM J. Sci. Comput..

A Multiresolution, Adaptive Numerical Environment for Simulation

Edward F. Valeev, G. Beylkin, R. Harrison, 2016 .

A long-range correction scheme for generalized-gradient-approximation exchange functionals

K. Hirao, T. Yanai, T. Tsuneda, 2001 .

Relativistic electronic structure theory

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2002, J. Comput. Chem..

High-order electron-correlation methods with scalar relativistic and spin-orbit corrections.

P. Fan, S. Hirata, R. Harrison, 2007, The Journal of chemical physics.

A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2001 .

Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States.

Takeshi Yanai, Yuki Kurashige, Masaaki Saitow, 2017, Journal of chemical theory and computation.

Canonical transcorrelated theory with projected Slater-type geminals.

T. Yanai, T. Shiozaki, Takeshi Yanai, 2012, The Journal of chemical physics.

Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes.

Travis V. Harris, K. Morokuma, T. Yanai, 2014, The Journal of chemical physics.

Combination of a Voronoi-type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications.

M. Ehara, T. Yanai, Q. Phung, 2020, Journal of chemical theory and computation.

Large-scale relativistic complete active space self-consistent field with robust convergence.

T. Shiozaki, R. D. Reynolds, Takeshi Yanai, 2018, The Journal of chemical physics.

Quadratic canonical transformation theory and higher order density matrices.

Garnet Kin-Lic Chan, Eric Neuscamman, Takeshi Yanai, 2009, The Journal of chemical physics.

Canonical transformation theory from extended normal ordering.

Garnet Kin-Lic Chan, Takeshi Yanai, G. Chan, 2007, The Journal of chemical physics.

Multiresolution Quantum Chemistry in Multiwavelet Bases

Robert J. Harrison, Gregory Beylkin, George I. Fann, 2003, International Conference on Computational Science.

Influence of the choice of projection manifolds in the CASPT2 implementation

Roland Lindh, Per-Åke Malmqvist, Takeshi Yanai, 2017 .

Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran.

K. Morokuma, T. Yanai, Yuki Kurashige, 2013, Journal of chemical theory and computation.

High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds.

Yuki Kurashige, Takeshi Yanai, 2009, The Journal of chemical physics.

Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group.

Takeshi Yanai, Yuki Kurashige, Jakub Chalupský, 2014, The Journal of chemical physics.

Reactivity of the binuclear non-heme iron active site of Δ⁹ desaturase studied by large-scale multireference ab initio calculations.

E. Solomon, L. Rulíšek, Yuki Kurashige, 2014, Journal of the American Chemical Society.

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

Takeshi Yanai, Yuki Kurashige, T. Yanai, 2011, The Journal of chemical physics.

An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry

Debashree Ghosh, Garnet Kin-Lic Chan, Johannes Hachmann, 2007, 0711.1398.

Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging Probes.

R. Shimizu, T. Yanai, D. Yokogawa, 2018, Journal of chemical theory and computation.

Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization.

Takeshi Yanai, Yuki Kurashige, Masaaki Saitow, 2015, Journal of chemical theory and computation.

Scalar relativistic calculations of hyperfine coupling constants using ab initio density matrix renormalization group method in combination with third-order Douglas-Kroll-Hess transformation: case studies on 4d transition metals.

T. Yanai, Yuki Kurashige, Tran Nguyen Lan, 2015, Journal of chemical theory and computation.

Theoretical Study of the π → π* Excited States of Oligoacenes: A Full π-Valence DMRG-CASPT2 Study

T. Yanai, Yuki Kurashige, Takeshi Yanai, 2014 .

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.

Takeshi Yanai, Yuki Kurashige, Masaaki Saitow, 2013, The Journal of chemical physics.

More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory.

W. Mizukami, Yuki Kurashige, Takeshi Yanai, 2013, Journal of chemical theory and computation.

Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition.

G. Chan, Yuki Kurashige, Takeshi Yanai, 2012, Physical chemistry chemical physics : PCCP.

A review of canonical transformation theory

Garnet Kin-Lic Chan, Eric Neuscamman, Takeshi Yanai, 2010 .

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

G. Chan, Yuki Kurashige, Takeshi Yanai, 2010, The Journal of chemical physics.

Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.

Debashree Ghosh, Johannes Hachmann, Takeshi Yanai, 2007, The Journal of chemical physics.

Canonical Transformation Theory for Dynamic Correlations in Multireference Problems

Garnet Kin-Lic Chan, Takeshi Yanai, G. Chan, 2007 .

Canonical transformation theory for multireference problems.

Garnet Kin-Lic Chan, Takeshi Yanai, G. Chan, 2006, The Journal of chemical physics.

Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations

Debashree Ghosh, Garnet Kin-Lic Chan, Takeshi Yanai, 2009 .

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

M. Ehara, T. Yanai, W. Mizukami, 2009, The Journal of chemical physics.

A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital framework.

T. Yanai, Masaaki Saitow, Takeshi Yanai, 2020, The Journal of chemical physics.

Strongly contracted canonical transformation theory.

G. Chan, Takeshi Yanai, Eric Neuscamman, 2010, The Journal of chemical physics.

Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method.

S. Hirata, T. Yanai, J. Garza, 2022, The Journal of chemical physics.

Theoretical study of bifurcating reaction paths

Kimihiko Hirao, Tetsuya Taketsugu, Takeshi Yanai, 1997 .

Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory.

G. Beylkin, R. Harrison, T. Yanai, 2004, The Journal of chemical physics.

Computational Evidence of Inversion of (1)La and (1)Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study.

Takeshi Yanai, Yuki Kurashige, T. Yanai, 2016, Journal of chemical theory and computation.

Dynamic reaction path study of SiH4+F−→SiH4F− and the Berry pseudorotation with valley–ridge inflection

M. Gordon, K. Hirao, T. Yanai, 1998 .

A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2002 .

A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2001 .

Coherent singlet fission activated by symmetry breaking

Shota Takahashi, Toshiki Sugimoto, Takeshi Yanai, 2017, Nature Chemistry.

Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer.

George H. Booth, G. Chan, Sandeep Sharma, 2014, The Journal of chemical physics.

Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange.

Gregory Beylkin, Takeshi Yanai, Robert J Harrison, 2004, The Journal of chemical physics.

Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)].

Edward F. Valeev, T. Yanai, Ashutosh Kumar, 2022, The Journal of chemical physics.

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

K. Hirao, T. Yanai, W. Mizukami, 2011 .

Multinuclear metal-binding ability of a carotene

T. Yanai, Yuki Kurashige, Tetsuro Murahashi, 2015, Nature Communications.