Update of $\mathcal{H}\Phi$: Newly added functions and methods in versions 2 and 3

Abstract

$\mathcal{H}\Phi$ [$aitch$-$phi$] 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 $\unicode{x2014}$simplified input format in $\mathcal{H}\Phi$$\unicode{x2014}$ to use these functions and methods. We explain the basics of the implemented methods and how to use them.

arXiv comment21 pages, 10 figures, 2 tables

References in corpus (53)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Correlated Electrons in High Temperature Superconductors
• Wannier90 as a community code: new features and applications
• The ALPS project release 1.3: open source software for strongly correlated systems
• The ALPS project release 2.0: Open source software for strongly correlated systems
• Dynamical phase transition in correlated fermionic lattice systems
• QuSpin: a Python Package for Dynamics and Exact Diagonalisation of Quantum Many Body Systems part I: spin chains
• QuSpin: a Python Package for Dynamics and Exact Diagonalisation of Quantum Many Body Systems. Part II: bosons, fermions and higher spins
• Hunting Majorana Fermions in Kitaev Magnets
• Canonical Thermal Pure Quantum State
• Thermal Pure Quantum States at Finite Temperature
• Fast Algorithm for Finding the Eigenvalue Distribution of Very Large Matrices
• Possible Kitaev Quantum Spin Liquid State in 2D Materials with S=3/2
• Variational Monte Carlo Method Combined with Quantum-Number Projection and Multi-Variable Optimization
• The ALPS project: open source software for strongly correlated systems
• RESPACK: An ab initio tool for derivation of effective low-energy model of material
• mVMC - Open-source software for many-variable variational Monte Carlo method
• Quantum Lattice Model Solver $\mathcal{H}\Phi$
• Dynamical and thermal magnetic properties of the Kitaev spin liquid candidate $\alpha$-RuCl${}_3$
• ${\mathbb{Z}}_Q$ Berry Phase for Higher-Order Symmetry-Protected Topological Phases
• Path to stable quantum spin liquids in spin-orbit coupled correlated materials
• Helping restricted Boltzmann machines with quantum-state representation by restoring symmetry
• Classical and quantum spin dynamics of the honeycomb $\Gamma$ model
• Van Hove singularity in the magnon spectrum of the antiferromagnetic quantum honeycomb lattice
• Sublattice Coding Algorithm and Distributed Memory Parallelization for Large-Scale Exact Diagonalizations of Quantum Many-Body Systems
• Random State Technology
• Purifying Deep Boltzmann Machines for Thermal Quantum States
• Nonequilibrium dynamical cluster theory
• Determinant-free fermionic wave function using feed-forward neural networks
• Distinguishing dipolar and octupolar quantum spin ices using contrasting magnetostriction signatures
• Computational design of $f$-electron Kitaev magnets: honeycomb and hyperhoneycomb compounds $A_2$PrO${}_3$ ($A=$ alkali metals)
• Combined unitary and symmetric group approach applied to low-dimensional spin systems
• Multiple-magnon excitations shape the spin spectrum of cuprate parent compounds
• Magnetic Properties of Ab initio Model for Iron-Based Superconductors LaFeAsO
• Extraction of the interaction parameters for $\alpha -$RuCl${}_3$ from neutron data using machine learning
• Majorana-Magnon Crossover by a Magnetic Field in the Kitaev Model: Continuous-Time Quantum Monte Carlo Study
• Uncovering footprints of dipolar-octupolar quantum spin ice from neutron scattering signatures
• Theory of magnetostriction for multipolar quantum spin ice in pyrochlore materials
• Electronic Correlation and Geometrical Frustration in Molecular Solids -- A Systematic ab initio Study of ${\beta }^{\prime }$-$X$[Pd(dmit)${}_2$]${}_2$
• $Ab$ $initio$ derivation and exact-diagonalization analysis of low-energy effective Hamiltonians for ${\beta }^{\prime }$-X[Pd(dmit)${}_2$]${}_2$
• Local marker for interacting topological insulators
• Electronic States of Single-Component Molecular Conductors [M(tmdt)2]
• Charge dynamics of correlated electrons: Variational description with inclusion of composite fermions
• Asymmetric melting of one-third plateau in kagome quantum antiferromagnets
• Ground-state properties of the $K-\Gamma$ model on a honeycomb lattice
• Field-induced Kitaev multipolar liquid in spin-orbit coupled $d^2$ honeycomb Mott insulators
• DSQSS: Discrete Space Quantum Systems Solver
• Intertwining SU($N$) symmetry and frustration on a honeycomb lattice
• Superconductivity in bilayer $t$-$t^{\prime }$ Hubbard models
• Correlation effects on the magnetization process of the Kitaev model
• Finite-Temperature Signatures of Spin Liquids in Frustrated Hubbard Model
• Trie-based ranking of quantum many-body states
• Quantum spin solver near saturation: QS${}_{}^3$

Cited by in corpus (10)

• Ab initio extended Hubbard model of short polyenes for efficient quantum computing
• Next-generation EDIpack: A Lanczos-based package for quantum impurity models featuring general broken-symmetry phases, flexible bath topologies and multi-platform interoperability
• Dominant Kitaev interaction and field-induced quantum phase transitions in triangular-lattice KCeSe2
• Charge density wave solutions of the Hubbard model in the composite operator formalism
• Encoded probabilistic imaginary-time evolution on a trapped-ion quantum computer for ground and excited states of spin qubits
• Gapless spinon excitations emerging from a multipolar transverse field in the triangular-lattice Ising antiferromagnet NaTmSe2
• Possible Realization of Kitaev Spin Liquids in van der Waals Heterostructures of $\alpha$-RuCl${}_3$ and Cr$X_3$ ($X$=Cl and I)
• Nonclassical dynamics of Néel vector and magnetization accompanied by THz and high-harmonic radiation from ultrafast-light-driven NiO antiferromagnet insulator
• Shaping Magnetic Order by Local Frustration for Itinerant Fermions on a Graph
• Truncation error in series expansions linking microcanonical and canonical ensembles