Related papers: QMol-grid: A MATLAB package for quantum-mechanical…
We describe QGLAB, a new MATLAB package for analyzing partial differential equations on quantum graphs. The software is built on the existing, object-oriented MATLAB directed-graph class, inheriting its structure and adding additional…
First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
The purpose of this paper is to introduce Condensed-Matter-Laboratory (CML) application for simulating solids and nanostructures and calculating different properties of them by density functional theory and using Green's function theory in…
Simulating the dynamics of molecular excitons in complex nanophotonic environments requires integrating rigorous electromagnetic simulations with accurate treatments of open quantum system dynamics. In this work, we develop MQED-QD…
Lattice field theory, along with its algorithmic and hardware ecosystems, has been at the forefront of computational particle and nuclear physics. It continues to deliver impressive results on the hadronic spectrum, structure, decays, and…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
We present M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules…
Quantum machine learning (QML) seeks to exploit the intrinsic properties of quantum mechanical systems, including superposition, coherence, and quantum entanglement for classical data processing. However, due to the exponential growth of…
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been…
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
The Schwinger model (quantum electrodynamics in 1+1 dimensions) is a testbed for the study of quantum gauge field theories. We give scalable, explicit digital quantum algorithms to simulate the lattice Schwinger model in both NISQ and…
Binding processes are difficult to sample with molecular-dynamics (MD) simulations. In particular, the state space exploration is often incomplete. Evaluating the molecular interaction energy on a grid circumvents this problem but is…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
Recent advances in machine learning (ML) have accelerated progress in calibrating and operating quantum dot (QD) devices. However, most ML approaches rely on access to large, representative datasets designed to capture the full spectrum of…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Simulating the real-time dynamics of quantum field theories (QFTs) is one of the most promising applications of quantum simulators. Regularizing a bosonic QFT for quantum simulation purposes typically involves a truncation in Hilbert space…
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…