Zobrazeno 1 - 10
of 149
pro vyhledávání: '"Tsuchimochi, Takashi"'
Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical Correlation
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 accurately solve the ground and excited state energies of each fragment using t
Externí odkaz:
http://arxiv.org/abs/2310.03954
We introduce the framework of model space into quantum imaginary time evolution (QITE) to enable stable estimation of ground and excited states using a quantum computer. Model-space QITE (MSQITE) propagates a model space to the exact one by retaining
Externí odkaz:
http://arxiv.org/abs/2206.04494
Publikováno v:
Phys. Rev. Research 4, 033100 (2022)
Quantum computing is a promising approach to harnessing strong correlation in molecular systems; however, current devices only allow for hybrid quantum-classical algorithms with a shallow circuit depth, such as the variational quantum eigensolver (VQ
Externí odkaz:
http://arxiv.org/abs/2205.07097
Publikováno v:
J. Chem. Theory Comput. 2023, 19, 2, 503
Quantum imaginary time evolution (QITE) is a recently proposed quantum-classical hybrid algorithm that is guaranteed to reach the lowest state of system. In this study, we present several improvements on QITE, mainly focusing on molecular application
Externí odkaz:
http://arxiv.org/abs/2205.01983
Publikováno v:
Phys. Rev. Research 2, 043142 (2020)
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 therein. In this study, we will demonstrate that the broken spin-symmetry ca
Externí odkaz:
http://arxiv.org/abs/2004.12024
Publikováno v:
J. Chem. Theory Comput. 2019
We propose two different schemes for second-order perturbation theory with spin-projected Hartree-Fock. Both schemes employ the same ansatz for the first-order wave function, which is a linear combination of spin-projected configurations. The first s
Externí odkaz:
http://arxiv.org/abs/1909.00644
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 geometry optimization as well as computation of molecular properties. With
Externí odkaz:
http://arxiv.org/abs/1612.03521
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 explicitly spin-projected. The size-consistent effect is effectively incorpora
Externí odkaz:
http://arxiv.org/abs/1612.02945
Akademický článek
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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 recover the residual correlation, mostly dynamic in nature, with simp
Externí odkaz:
http://arxiv.org/abs/1512.03505