Related papers: Core reconstruction in pseudopotential calculation…
We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
In this paper, we present an analytical solution to nonlocal continuum electrostatics for an arbitrary charge distribution in a spherical solute. Our approach relies on two key steps: (1) re-formulating the PDE problem using…
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…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We consider the problem of developing a method to reconstruct a potential $q$ from the partial data Dirichlet-to-Neumann map for the Schr\"odinger equation $(-\Delta_g+q)u=0$ on a fixed admissible manifold $(M,g)$. If the part of the…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
We present a new method to calculate directly the one-particle self-energy of an impurity Anderson model with Wilson's numerical Renormalization Group method by writing this quantity as the ratio of two correlation functions. This way of…
The low-index surfaces of Au and Pt all tend to reconstruct, a fact that is of key importance in many nanostructure, catalytic, and electrochemical applications. Remarkably, some significant questions regarding their structural energies…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
Accurate calculation of electrostatic potential and gradient on the molecular surface is highly desirable for the continuum and hybrid modeling of large scale deformation of biomolecules in solvent. In this article a new numerical method is…
The single particle Green's function provides valuable information on the momentum and energy-resolved spectral properties for a strongly correlated system. In large-scale numerical calculations using quantum Monte Carlo (QMC), dynamical…
Implicit shape representation, such as SDFs, is a popular approach to recover the surface of a 3D shape as the level sets of a scalar field. Several methods approximate SDFs using machine learning strategies that exploit the knowledge that…
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…
We give a procedure for reconstructing a magnetic field and electric potential from boundary measurements related to the magnetic Schroedinger operator in three and higher dimensions.
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…