Related papers: Robust, accurate, and efficient: quantum embedding…

Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…

A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…

In this paper, we present a fully local second-order upwind scheme, applicable on generic meshes. This is done by hybridisation, which is achieved by introducing unknowns on each edge of the mesh. By doing so, fluxes only depend on values…

Predicting quantum operator matrices such as Hamiltonian, overlap, and density matrices in the density functional theory (DFT) framework is crucial for material science. Current methods often focus on individual operators and struggle with…

The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…

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…

The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive…

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…

Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

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…

Deep neural network (DNN) quantization converting floating-point (FP) data in the network to integers (INT) is an effective way to shrink the model size for memory saving and simplify the operations for compute acceleration. Recently,…

We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…

We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

We present low-scaling algorithms for $GW$ and constrained random phase approximation based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that incorporates the space-group symmetries of crystalline systems.…

Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…

We have formulated elastic seismic full waveform inversion (FWI) within a deep learning environment. In our formulation, a recurrent neural network is set up with rules enforcing elastic wave propagation, with the wavefield projected onto a…

Full Waveform Inversion (FWI) is a powerful technique for estimating high-resolution subsurface velocity models by minimizing the discrepancy between modeled and observed seismic data. However, the oscillatory nature of seismic waveforms…