ChemiQ: Quantum Chemistry Software with Multi-Backend Support

What is ChemiQ

ChemiQ is a quantum computing software that performs chemical simulation on quantum computers or virtual machines. It can calculate molecular single-point energy, potential energy surfaces, and molecular dynamics simulations, and visualize and analyze the calculation results. It simulates the structure and properties of chemical molecules on a quantum computer or virtual machine- it is also the China’s first molecular simulation software that uses quantum algorithms for molecular simulation- and its computing speed is expected to increase exponentially after integrated with a real quantum computer.

ChemiQ uses Jordan Wigner, Parity and other methods to map the Hamiltonian operator of the second quantized Fermion into the Hamiltonian operator of Qubit (the operator recognizedby quantum computers). The transformation between different operators is the first step in quantum computing to simulate chemical molecules. Different transforma tion methods carries different Qubit information. Different ansatz such as Unitary Coupled Cluster (UCC) are used to construct quantum circuits, which represent different quantum circuit building models. The number of parameters and circuit depths contained are also different. Constructing circuit ansatz with fewer parameters and shallow depth of circuits is the key to effectively simulate complex chemical models.

It also can perform the single-point energy calculation, potential energy surface (PES) scan and molecular dynamics (MD) simulation, and PES scanning can be based on different variables (distance, angle, dihedral angle). For simple elementary reactions, PES scanning can provide a method for finding transition states. For example, in a typical SN2 reaction, performing tasks like PES scanning based on bond distance help us find the molecular geometries with highest energy on the curve, thereby finding the approximate configuration of the transition state of the reaction. Molecular dynamics simulation can study solvation dynamics, vibrational relaxation, reaction dynamics, etc. In terms of the computational backend, ChemiQ currently supports local computing mode, cluster computing mode and real quantum chip computing mode, and can customize cluster computing deployment and resource scheduling of quantum chips computing resources according to user needs.

The main features of ChemiQ are:

• Able to visually construct molecular models and compatible with molecular configuration files of mainstream chemical software, such as ChemOffice, Gaussian, etc.
• Provides various parameter configurations, users can flexibly arrange calculation tasks, and the software operation is user-friendly, especially constructing quantum circuit.
• The calculation results are updated and displayed in real time through the result part interface. The calculation result list and calculation curve, making it convenient for users to adjust computational tasks in time.
• Supports reading input configuration files and calculation result files from different terminals. The input configuration file and result file can be read with different backends through pyChemiQ (ChemiQ in python package) and ChemiQ;.
• Supports the construction of molecular modelings of the 111 elements and 18 bond types in the periodic table.
• Supports building customized ansatz quantum circuits.
• Supports local computing mode, cluster computing mode, and real chip computing mode.

Compared with the last version, ChemiQ V2.4.0 updates the following parts: adding real quantum chip computing backend in ChemiQ, which provides API calling real superconducting quantum computers to calculate molecular properties; adding molecular modeling for 111 elements in the periodic table and 18 bond types; changing bond lengths, angles, and dihedral angles in molecular modeling; support self-defined basis set function; importing and exporting configuration files and format calculation result files; support for the English version of the client interface, etc.

If you're interested, welcome to visit our ChemiQ dedicated page.