Related papers: Large scale quantum chemistry with Tensor Processi…

A quantum processing unit (QPU) must contain a large number of high quality qubits to produce accurate results for problems at useful scales. In contrast, most scientific and industry classical computation workloads happen in parallel on…

The rapid evolution of artificial intelligence (AI) is leading to a new generation of hardware accelerators optimized for deep learning. Some of the designs of these accelerators are general enough to allow their use for other…

Many architects believe that major improvements in cost-energy-performance must now come from domain-specific hardware. This paper evaluates a custom ASIC---called a Tensor Processing Unit (TPU)---deployed in datacenters since 2015 that…

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…

First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy and universality. However, a perceived drawback of…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

Fast Fourier Transform (FFT) is an essential tool in scientific and engineering computation. The increasing demand for mixed-precision FFT has made it possible to utilize half-precision floating-point (FP16) arithmetic for faster speed and…

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…

We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package. We introduce three co-designed…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…

Quantum Computational Superiority boasts rapid computation and high energy efficiency. Despite recent advances in classical algorithms aimed at refuting the milestone claim of Google's sycamore, challenges remain in generating uncorrelated…

Driven by deep learning, there has been a surge of specialized processors for matrix multiplication, referred to as TensorCore Units (TCUs). These TCUs are capable of performing matrix multiplications on small matrices (usually 4x4 or…

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…