Abstract

Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum algorithms for simulating large-scale materials are still lacking. We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials. Using a random state circuit with only a few qubits, we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states, and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements. Furthermore, we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene, twisted bilayer graphene quasicrystals, and fractal lattices, covering system sizes from hundreds to thousands of atoms. Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to simulating electronic properties of large-scale periodic and aperiodic materials on quantum computers.

Abstract

Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum algorithms for simulating large-scale materials are still lacking. We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials. Using a random state circuit with only a few qubits, we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states, and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements. Furthermore, we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene, twisted bilayer graphene quasicrystals, and fractal lattices, covering system sizes from hundreds to thousands of atoms. Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to simulating electronic properties of large-scale periodic and aperiodic materials on quantum computers.

Abstract

Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum algorithms for simulating large-scale materials are still lacking. We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials. Using a random state circuit with only a few qubits, we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states, and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements. Furthermore, we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene, twisted bilayer graphene quasicrystals, and fractal lattices, covering system sizes from hundreds to thousands of atoms. Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to simulating electronic properties of large-scale periodic and aperiodic materials on quantum computers.

Abstract

Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum algorithms for simulating large-scale materials are still lacking. We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials. Using a random state circuit with only a few qubits, we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states, and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements. Furthermore, we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene, twisted bilayer graphene quasicrystals, and fractal lattices, covering system sizes from hundreds to thousands of atoms. Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to simulating electronic properties of large-scale periodic and aperiodic materials on quantum computers.