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Quantum computing offers the potential for computational abilities that can go beyond classical machines. However, they are still limited by several challenges such as noise, decoherence, and gate errors. As a result, efficient classical…
The programs described in this article and distributed with it aim (1) at integrating the optical Bloch equations governing the time evolution of the density matrix representing the quantum state of an atomic system driven by laser or…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
QCMaquis is a quantum chemistry software package for general molecular structure calculations in a matrix product state/matrix product operator formalism of the density matrix renormalization group (DMRG). It supports a wide range of…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Quantum computing has become increasingly practical in solving real-world problems due to advances in hardware and algorithms. In this paper, we aim to design and estimate quantum machine learning and hybrid quantum-classical models in a…
The main objective of quantum simulation is an in-depth understanding of many-body physics. It is important for fundamental issues (quantum phase transitions, transport, . . . ) and for the development of innovative materials. Analytic…
As in the density matrix renormalization group (DMRG) method, approximating many-body wave function of electrons using a matrix product state (MPS) is a promising way to solve electronic structure problems. The expressibility of an MPS is…
We present a quantum algorithm for simulating the dynamics of a first-quantized Hamiltonian in real space based on the truncated Taylor series algorithm. We avoid the possibility of singularities by applying various cutoffs to the system…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
The utility of effective model spaces in quantum simulations of non-relativistic quantum many-body systems is explored in the context of the Lipkin-Meshkov-Glick model of interacting fermions. We introduce an iterative…
Cold atoms have become a powerful platform for quantum-simulating lattice gauge theories in higher spatial dimensions. However, such realizations have been restricted to the lowest possible truncations of the gauge field, which limit the…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
With the aim of studying nonperturbative out-of-equilibrium dynamics of high-energy particle collisions on quantum simulators, we investigate the scattering dynamics of lattice quantum electrodynamics in 1+1 dimensions. Working in the…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
We present the Mathematica group theory package GTPack providing about 200 additional modules to the standard Mathematica language. The content ranges from basic group theory and representation theory to more applied methods like crystal…
Gauge theories are the most successful theories for describing nature at its fundamental level, but obtaining analytical or numerical solutions often remains a challenge. We propose an experimental quantum simulation scheme to study ground…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…