HΦ [aitch-phi] is an open-source software package of numerically exact and stochastic calculations for a wide range of quantum many-body systems. In this paper, we present the newly added functions and the implemented methods in vers. 2 and 3. In ver. 2, we implement spectrum calculations by the shifted Krylov method, and low-energy excited state calculations by the locally optimal blocking preconditioned conjugate gradient (LOBPCG) method. In ver. 3, we implement the full diagonalization method using ScaLAPACK and GPGPU computing via MAGMA. We also implement a real-time evolution method and the canonical thermal pure quantum (cTPQ) state method for finite-temperature calculations. The Wannier90 format for specifying the Hamiltonians is also implemented. Using the Wannier90 format, it is possible to perform the calculations for the ab initio low-energy effective Hamiltonians of solids obtained by the open-source software RESPACK. We also update Standard mode—simplified input format in HΦ—to use these functions and methods. We explain the basics of the implemented methods and how to use them. Program Title: HΦ [aitch-phi] CPC Library link to program files: https://doi.org/10.17632/vnfthtyctm.2 Developer's repository link: https://github.com/issp-center-dev/HPhi Licensing provisions: GPLv3 Programming language: C, Fortran Journal reference of previous version: Comput. Phys. Commun. 217 (2017) 180–192 Does the new version supersede the previous version?: Yes. The latest version has compatibility with the old versions. Although most functions are available in newer versions, some redundant/unnecessary functions were abolished in newer versions. Reasons for the new version: Implementation of new functions and methods, development of utilities, and bug fixes. Summary of revisions: We added new functions to obtain excited spectrum, low-energy excited states, and time-dependent physical quantities. We also implemented the full diagonalization method by using MAGMA on GPGPUs and finite-temperature simulations by using the canonical thermal pure quantum state method. In addition, we developed utilities for connection with RESPACK and a submodule for a generator of input files. Nature of problem: Physical properties in quantum lattice models with finite system sizes Solution method: In HΦ, we implemented several numerical methods such as the Lanczos method, the full diagonalization method, the locally optimal block preconditioned conjugate gradient (LOBPCG) method, the real-time evolution method based on the Taylor expansion, the shifted Krylov method, and the microcanonical/canonical thermal pure quantum state method.HΦ [aitch-phi] is an open-source software package of numerically exact and stochastic calculations for a wide range of quantum many-body systems. In this paper, we present the newly added functions and the implemented methods in vers. 2 and 3. In ver. 2, we implement spectrum calculations by the shifted Krylov method, and low-energy excited state calculations by the locally optimal blocking preconditioned conjugate gradient (LOBPCG) method. In ver. 3, we implement the full diagonalization method using ScaLAPACK and GPGPU computing via MAGMA. We also implement a real-time evolution method and the canonical thermal pure quantum (cTPQ) state method for finite-temperature calculations. The Wannier90 format for specifying the Hamiltonians is also implemented. Using the Wannier90 format, it is possible to perform the calculations for the ab initio low-energy effective Hamiltonians of solids obtained by the open-source software RESPACK. We also update Standard mode—simplified input format in HΦ—to use these functions and methods. We explain the basics of the implemented methods and how to use them. Program Title: HΦ [aitch-phi] CPC Library link to program files: https://doi.org/10.17632/vnfthtyctm.2 Developer's repository link: https://github.com/issp-center-dev/HPhi Licensing provisions: GPLv3 Programming language: C, Fortran Journal reference of previous version: Comput. Phys. Commun. 217 (2017) 180–192 Does the new version supersede the previous version?: Yes. The latest version has compatibility with the old versions. Although most functions are available in newer versions, some redundant/unnecessary functions were abolished in newer versions. Reasons for the new version: Implementation of new functions and methods, development of utilities, and bug fixes. Summary of revisions: We added new functions to obtain excited spectrum, low-energy excited states, and time-dependent physical quantities. We also implemented the full diagonalization method by using MAGMA on GPGPUs and finite-temperature simulations by using the canonical thermal pure quantum state method. In addition, we developed utilities for connection with RESPACK and a submodule for a generator of input files. Nature of problem: Physical properties in quantum lattice models with finite system sizes Solution method: In HΦ, we implemented several numerical methods such as the Lanczos method, the full diagonalization method, the locally optimal block preconditioned conjugate gradient (LOBPCG) method, the real-time evolution method based on the Taylor expansion, the shifted Krylov method, and the microcanonical/canonical thermal pure quantum state method.

arXiv:2307.13222Computer Physics CommunicationsJan 19, 202415 citations

Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra

Shuo Sun, Richard M. Milbradt, Stefan Knecht +2 more

We develop and employ general Tree Tensor Networks (TTNs) to compute the vibrational spectra for two model systems: a set of 64-dimensional coupled oscillators and acetonitrile. We explore various tree architectures, ranging from the simple linear structure of Matrix Product States (MPS), to trees where only the leaf nodes carry a physical leg -- as commonly seen in the underlying ansatz of the Multilayer Multiconfiguration Time-Dependent Hartree (ML-MCTDH) method -- and further to more general trees in which all nodes are allowed to possess a physical leg. In addition, we implement Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) methods and Inverse Iteration methods as eigensolvers. Benchmarking runtime and accuracy shows that all tested topologies can reach high accuracy. For acetonitrile, inverse-iteration refinement brings all 84 computed states below 1~cm $^{-1}$ error, while the fork-4 tree, a comb-like tree with four backbone nodes, provides the best overall balance between accuracy and cost. MPS remains computationally attractive, whereas more connected trees generally improve accuracy at fixed bond dimension. All numerical simulations were performed using PyTreeNet, a Python package designed for flexible tensor network computations.We develop and employ general Tree Tensor Networks (TTNs) to compute the vibrational spectra for two model systems: a set of 64-dimensional coupled oscillators and acetonitrile. We explore various tree architectures, ranging from the simple linear structure of Matrix Product States (MPS), to trees where only the leaf nodes carry a physical leg -- as commonly seen in the underlying ansatz of the Multilayer Multiconfiguration Time-Dependent Hartree (ML-MCTDH) method -- and further to more general trees in which all nodes are allowed to possess a physical leg. In addition, we implement Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) methods and Inverse Iteration methods as eigensolvers. Benchmarking runtime and accuracy shows that all tested topologies can reach high accuracy. For acetonitrile, inverse-iteration refinement brings all 84 computed states below 1~cm$^{-1}$ error, while the fork-4 tree, a comb-like tree with four backbone nodes, provides the best overall balance between accuracy and cost. MPS remains computationally attractive, whereas more connected trees generally improve accuracy at fixed bond dimension. All numerical simulations were performed using PyTreeNet, a Python package designed for flexible tensor network computations.

physics.chem-phCross-listedarXiv:2512.15875The Journal of Chemical PhysicsDec 19, 20250 citations

半導体中のホットエレクトロンによるダブルスリット干渉観測

一仁古屋, Kazuhito Furuya

Jan 1, 20030 citations

量子誤り訂正符号を用いたエンタングルメント蒸留プロトコルの性能評価に関する検討(LDPC符号,一般)

雅一吉田, 学萩原, 隆之宮寺 +1 more

Information technology newsletterSep 14, 20100 citations

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error, while the fork-4 tree, a comb-like tree with four backbone nodes, provides the best overall balance between accuracy and cost. MPS remains computationally attractive, whereas more connected trees generally improve accuracy at fixed bond dimension. All numerical simulations were performed using PyTreeNet, a Python package designed for flexible tensor network computations.