156 citations · 501 across the 18 of their papers we have counts for
13 papers · 1 filter
Construction of downfolded Hamiltonians from projective transcorrelation
Seiichiro Ten-no
Projective transcorrelation recovers the short-range electron correlation by a similarity transformation with a geminal function , at the cost of an effective Hamiltonia…
Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical Correlation
Enhua Xu, Yuma Shimomoto, Seiichiro L. Ten-no +1
In this study, we utilize the many-body expansion (MBE) framework to decompose electronic structures into fragments by incrementing the virtual orbitals. Our work aims to accuratel…
Nonunitary projective transcorrelation theory inspired by the F12 ansatz
Seiichiro L. Ten-no
An alternative nonunitary transcorrelation, inspired by the F12 ansatz, is investigated. In contrast to the Jastrow transcorrelation of Boys-Handy, the effective Hamiltonian of thi…
Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction
Enhua Xu, Motoyuki Uejima, Seiichiro L. Ten-no
We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
Spin-projection for quantum computation: A low-depth approach to strong correlation
Takashi Tsuchimochi, Yuto Mori, Seiichiro L. Ten-no
Although spin is a core property in fermionic systems, its symmetry can be easily violated in a variational simulation, especially when strong correlation plays a vital role therei…
Full Coupled-Cluster Reduction for Accurate Description of Strong Electron Correlation
Enhua Xu, Motoyuki Uejima, Seiichiro L. Ten-no
A full coupled-cluster expansion suitable for sparse algebraic operations is developed by expanding the commutators of the Baker-Campbell-Hausdorff series explicitly for cluster op…
Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions
Seiichiro L. Ten-no
Model space quantum Monte Carlo (MSQMC) is an extension of full configuration interaction QMC (FCIQMC) that allows us to calculate quasi-degenerate and excited electronic states by…
Bridging single- and multireference domains for electron correlation: spin-extended coupled electron pair approximation
Takashi Tsuchimochi, Seiichiro Ten-no
We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicit…
General technique for analytical derivatives of post-projected Hartree-Fock
Takashi Tsuchimochi, Seiichiro Ten-no
In electronic structure theory, the availability of analytical derivative is one of the desired features for a method to be useful in practical applications, as it allows for geome…
Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures
Takashi Tsuchimochi, Seiichiro Ten-no
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and…
Dual partitioning for effective Hamiltonians to avoid intruders
Seiichiro Ten-no
We present a new Hamiltonian partitioning which converges an arbitrary number of states of interest in the effective Hamiltonian to the full configuration interaction limits simult…
Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states
Seiichiro Ten-no
We propose a novel quantum Monte Carlo method in configuration space, which stochastically samples the contribution from a large secondary space to the effective Hamiltonian in the…