Kvantify Qrunch
  • Getting Started
  • Explanations
    • Understanding and Using Kvantify Qrunch’s Fluent Builder Pattern
    • Quantum Circuits for Computational Chemists
    • What Is an Adaptive-VQE and FAST-VQE
    • Gate Selection
    • Projection-Based Wavefunction-in-DFT Embedding
    • What Is BEAST-VQE?
  • How-to Guides
    • System and Problem Specification
      • Create a MolecularConfiguration
      • Construct a Ground State Energy Problem
      • Define an Active Space (Complete Active Space)
      • Create a Projective-Embedding Ground-State Problem
      • Create a ReactionConfiguration
      • Construct a Reaction-Path Problem
    • Calculators
      • Build a VQE Calculator with calculator_creator
      • Calculate the Ground State Energy Using the FAST-VQE
      • Calculate FCI / CASCI Reference Energies
      • Calculate the Ground State Energy Using the BEAST-VQE
      • Calculate Reaction Path Energies
    • Running Calculations
      • Using a Noisy Simulator
      • Setting up access to AWS Braket
      • Using Quantum Computers
    • Components
      • Choose a Backend
      • Choose Electron-Repulsion Integral Builder
      • Choose a Minimizer
      • Choose a Stopping Criterion
      • Create a ADAPT Gate Selector
      • Create an Estimator
      • Create a FAST Gate Selector
      • Create an Orbital Optimizer
      • Create a Sampler
      • Create a Solvent Model
    • Utilities
      • Choose a Data Persister Manager
      • Using the Kvantify Qrunch Logger
  • Demo Examples
    • Your First Quantum Chemistry Calculation
    • Performing a Standard FAST-VQE Convergence Study
    • Running FAST-VQE on Quantum Computers
    • Performing a Standard BEAST-VQE Convergence Study
    • Performing a Projection Based Wavefunction-in-DFT Embedding Study
    • Performing a Reaction-Path Potential Energy Surface (PES) study
    • Polarizable Embedding “The Frame”
  • Tutorial Repository
  • Reference Manual
    • qrunch.common
      • qrunch.common.arrays
        • qrunch.common.arrays.array_protocols
        • qrunch.common.arrays.dense_array
        • qrunch.common.arrays.double_excitations_array
        • qrunch.common.arrays.single_excitations_array
        • qrunch.common.arrays.sparse_array
      • qrunch.common.errors
        • qrunch.common.errors.error_logging
      • qrunch.common.execution_timer
      • qrunch.common.kfy_logging
      • qrunch.common.printing_util
      • qrunch.common.register_license
      • qrunch.common.units
        • qrunch.common.units.length
        • qrunch.common.units.time
      • qrunch.common.version
    • qrunch.hybrid_jobs
      • qrunch.hybrid_jobs.docker_image
      • qrunch.hybrid_jobs.hybrid_job_runner
    • qrunch.storage
      • qrunch.storage.data_persister
      • qrunch.storage.data_persister_manager
      • qrunch.storage.persisters
      • qrunch.storage.serializers
      • qrunch.storage.storage_protocols
    • qrunch.tools
      • qrunch.tools.minimizers
        • qrunch.tools.minimizers.cycler_minimizer
        • qrunch.tools.minimizers.every_nth_reminimizer
        • qrunch.tools.minimizers.fft
        • qrunch.tools.minimizers.fft_utils
        • qrunch.tools.minimizers.last_n_parameter_minimizer
        • qrunch.tools.minimizers.minimizers_protocols
        • qrunch.tools.minimizers.parameter_sorting_strategy
        • qrunch.tools.minimizers.scipy_minimizer
        • qrunch.tools.minimizers.sequential
        • qrunch.tools.minimizers.subset
    • qrunch.chemistry
      • qrunch.chemistry.builders
        • qrunch.chemistry.builders.calculator
        • qrunch.chemistry.builders.input
        • qrunch.chemistry.builders.problem
      • qrunch.chemistry.calculators
        • qrunch.chemistry.calculators.configuration_interaction_calculator
        • qrunch.chemistry.calculators.vqe_ground_state_calculator
      • qrunch.chemistry.ground_state_problem
        • qrunch.chemistry.ground_state_problem.builders
        • qrunch.chemistry.ground_state_problem.calculators
      • qrunch.chemistry.integral_builders
        • qrunch.chemistry.integral_builders.double_factorized_integral_builder
        • qrunch.chemistry.integral_builders.integral_builder_protocols
        • qrunch.chemistry.integral_builders.resolution_of_the_identity_integral_builder
        • qrunch.chemistry.integral_builders.standard_integral_builder
        • qrunch.chemistry.integral_builders.tensor_hyper_contraction_integral_builder
      • qrunch.chemistry.molecular_orbital_calculators
        • qrunch.chemistry.molecular_orbital_calculators.mean_field
        • qrunch.chemistry.molecular_orbital_calculators.molecular_orbital_calculators_protocols
      • qrunch.chemistry.molecule
        • qrunch.chemistry.molecule.atom
        • qrunch.chemistry.molecule.basis_sets
        • qrunch.chemistry.molecule.coordinates
        • qrunch.chemistry.molecule.cube_file_generator
        • qrunch.chemistry.molecule.density_operator
        • qrunch.chemistry.molecule.molecular_configuration
        • qrunch.chemistry.molecule.molecular_electron_configuration
        • qrunch.chemistry.molecule.molecular_energy_contributions
        • qrunch.chemistry.molecule.molecular_orbitals
        • qrunch.chemistry.molecule.molecule
        • qrunch.chemistry.molecule.solvent
        • qrunch.chemistry.molecule.utils
        • qrunch.chemistry.molecule.validation
        • qrunch.chemistry.molecule.xyz_file_reader
      • qrunch.chemistry.orbital_optimizers
        • qrunch.chemistry.orbital_optimizers.creator
        • qrunch.chemistry.orbital_optimizers.gradient_creator
        • qrunch.chemistry.orbital_optimizers.local_gradient_calculator
        • qrunch.chemistry.orbital_optimizers.newton_orbital_optimizer
        • qrunch.chemistry.orbital_optimizers.reduced_density_matrices
        • qrunch.chemistry.orbital_optimizers.reduced_density_matrices_protocols
      • qrunch.chemistry.reaction
        • qrunch.chemistry.reaction.reaction
        • qrunch.chemistry.reaction.reaction_configuration
        • qrunch.chemistry.reaction.reaction_xyz_file_reader
      • qrunch.chemistry.reaction_path_problem
        • qrunch.chemistry.reaction_path_problem.builders
        • qrunch.chemistry.reaction_path_problem.calculators
      • qrunch.chemistry.reduced_density_matrices
        • qrunch.chemistry.reduced_density_matrices.reduced_density_matrix_calculator
    • qrunch.quantum
      • qrunch.quantum.algorithms
        • qrunch.quantum.algorithms.callbacks
        • qrunch.quantum.algorithms.pauli
        • qrunch.quantum.algorithms.second_quantization
      • qrunch.quantum.backends
        • qrunch.quantum.backends.amazon
        • qrunch.quantum.backends.backends_creators
        • qrunch.quantum.backends.backends_protocols
        • qrunch.quantum.backends.backends_utils
        • qrunch.quantum.backends.ibm
        • qrunch.quantum.backends.iqm_resonance
        • qrunch.quantum.backends.memory_restricted_backend
        • qrunch.quantum.backends.oqc_cloud
        • qrunch.quantum.backends.quimb_backend
        • qrunch.quantum.backends.qunasys
        • qrunch.quantum.backends.random_backend
      • qrunch.quantum.circuits
        • qrunch.quantum.circuits.circuit
        • qrunch.quantum.circuits.compilers
        • qrunch.quantum.circuits.synthesis
        • qrunch.quantum.circuits.translators
        • qrunch.quantum.circuits.transpiler
        • qrunch.quantum.circuits.universal_gate_circuits
      • qrunch.quantum.error_mitigation
        • qrunch.quantum.error_mitigation.error_mitigation_protocols
        • qrunch.quantum.error_mitigation.estimator
        • qrunch.quantum.error_mitigation.sampler
      • qrunch.quantum.estimators
        • qrunch.quantum.estimators.backend_estimator
        • qrunch.quantum.estimators.creators
        • qrunch.quantum.estimators.estimator
        • qrunch.quantum.estimators.estimator_call_counter
        • qrunch.quantum.estimators.estimator_shot_counter
        • qrunch.quantum.estimators.excitation_gate_estimator
        • qrunch.quantum.estimators.memory_restricted_estimator
        • qrunch.quantum.estimators.third_party_estimators
      • qrunch.quantum.gates
        • qrunch.quantum.gates.annotation_gates
        • qrunch.quantum.gates.composite_gates
        • qrunch.quantum.gates.gate_encoding
        • qrunch.quantum.gates.gates_protocols
        • qrunch.quantum.gates.universal_gates
      • qrunch.quantum.groupers
        • qrunch.quantum.groupers.beast_grouper
        • qrunch.quantum.groupers.groupers_protocols
        • qrunch.quantum.groupers.identity
        • qrunch.quantum.groupers.qubit_wise
      • qrunch.quantum.measurement
        • qrunch.quantum.measurement.bases
        • qrunch.quantum.measurement.expectation_value
        • qrunch.quantum.measurement.measurement_circuit
        • qrunch.quantum.measurement.quantum_measurement
      • qrunch.quantum.measurement_caches
        • qrunch.quantum.measurement_caches.full_measurement_cache
        • qrunch.quantum.measurement_caches.measurement_caches_protocols
        • qrunch.quantum.measurement_caches.minimal_measurement_cache
        • qrunch.quantum.measurement_caches.noise_reducing_measurement_cache
      • qrunch.quantum.metric_calculators
        • qrunch.quantum.metric_calculators.internal
      • qrunch.quantum.operators
        • qrunch.quantum.operators.kraus
        • qrunch.quantum.operators.mappers
        • qrunch.quantum.operators.math
        • qrunch.quantum.operators.pauli
        • qrunch.quantum.operators.second_quantization
      • qrunch.quantum.samplers
        • qrunch.quantum.samplers.backend_sampler
        • qrunch.quantum.samplers.creators
        • qrunch.quantum.samplers.excitation_gate_sampler
        • qrunch.quantum.samplers.memory_restricted_sampler
        • qrunch.quantum.samplers.sampler_shot_counter
        • qrunch.quantum.samplers.samplers_protocols
Kvantify Qrunch
  • Explanations

Explanations

Understand the basic concept of quantum computing and adaptive VQE used in Kvantify Qrunch.

  • Understanding and Using Kvantify Qrunch’s Fluent Builder Pattern
  • Quantum Circuits for Computational Chemists
  • What Is an Adaptive-VQE and FAST-VQE
  • Gate Selection
  • Projection-Based Wavefunction-in-DFT Embedding
  • What Is BEAST-VQE?
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