Related papers: \textit{In-situ} pseudopotentials for electronic s…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
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…
Quantum phase is not a direct observable and is usually determined by interferometric methods. We present a method to map complete electron wave functions, including internal quantum phase information, from measured single-state probability…
A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the Projector…
We derive a zero-range pseudopotential that includes all possible terms up to sixth order in derivatives. Within the Hartree-Fock approximation, it gives the average energy that corresponds to a quasi-local nuclear Energy Density Functional…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…
A simple procedure to incorporate one-loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape-consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing…
A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…
Without access to the full quantum state, modeling dissipation in an open system requires approximations. The physical soundness of such approximations relies on using realistic microscopic models of dissipation that satisfy completely…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…