Related papers: Quantum MASALA: Quantum MAterialS Ab initio eLectr…
Simulations of quantum matter rely mainly on Kohn-Sham density functional theory (DFT), which often fails for strongly correlated systems. Quantum embedding (QE) theories address this limitation by mapping the system onto an auxiliary…
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…
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
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 properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
In this article we cover the canonical problem formulation necessary to program the D-Wave quantum processing unit (QPU) and discuss how such a problem is compiled onto the QPU. We also cover recent joint work solving a problem from…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
In silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kinetic energy density functionals (KEDFs), orbital-free DFT…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
We present an open-source computer program written in Python language for quantum measurement and related issues. In our program, quantum states and operators, including quantum gates, can be developed into a quantum-object function…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
We present an alternative GPU acceleration for plane waves pseudopotentials electronic structure codes designed for systems that have small unit cells but require a large number of k points to sample the Brillouin zone as happens, for…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…