Related papers: QMol-grid: A MATLAB package for quantum-mechanical…
We provide practical simulation methods for scalar field theories on a quantum computer that yield improved asymptotics as well as concrete gate estimates for the simulation and physical qubit estimates using the surface code. We achieve…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
We employ quantum circuit learning to simulate quantum field theories (QFTs). Typically, when simulating QFTs with quantum computers, we encounter significant challenges due to the technical limitations of quantum devices when implementing…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
Quantum computation is an attractive front for many problems that are intractable for computers today. One such problem is nonadiabatic quantum molecular dynamics, where quantized internal states coupling to parameterized modes result in a…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Quantum key distribution (QKD) is an ingenious technology utilizing quantum information science for provable secure communication. However, owing to the technological limitations and device non-idealities it is important to analyze the…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
The `equation-free toolbox' empowers the computer-assisted analysis of complex, multiscale systems. Its aim is to enable you to immediately use microscopic simulators to perform macro-scale system level tasks and analysis, because…
WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Simulating quantum many-body systems is believed to be one of the most promising applications of near-term noisy quantum computers. However, in the near term, system size limitation will remain a severe barrier for applications in materials…
We present a program to simulate the dynamics of a wave packet interacting with a time-dependent potential. The time-dependent Schr\"odinger equation is solved on a one-, two-, or three-dimensional spatial grid using the split operator…
We develop a package of numerical simulations implemented in MATLAB to solve complex many-body quantum systems. We focus on widely used examples that include the calculation of the magnetization dynamics for the closed and open Ising model,…
We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
Discrete translational symmetry plays a fundamental role in condensed matter physics and lattice gauge theories, enabling the analysis of systems that would otherwise be intractable. Despite this, many open problems remain. Quantum…