Related papers: DLPNO-MP2 with Periodic Boundary Conditions
We address a two-dimensional nonlinear elliptic problem with a finite-amplitude periodic potential. For a class of separable symmetric potentials, we study the bifurcation of the first band gap in the spectrum of the linear Schr\"{o}dinger…
The current discrepancy of theory and experiment observed recently in muonic hydrogen necessitates a reinvestigation of all corrections to contribute to the Lamb shift in muonic hydrogen muH, muonic deuterium muD, the muonic 3He ion, as…
Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
We propose a new second-order accurate lattice Boltzmann formulation for linear elastodynamics that is stable for arbitrary combinations of material parameters under a CFL-like condition. The construction of the numerical scheme uses an…
We propose a self-consistent approximate solution of the disordered Kondo-lattice model (KLM) to get the interconnected electronic and magnetic properties of 'local-moment' systems like diluted ferromagnetic semiconductors. Aiming at…
LiVO$_2$ is a model system of the valence bond solid (VBS) in $3d^2$ triangular lattice. The origin of the VBS formation has remained controversial. We investigate the microscopic mechanism by elucidating the $d$ orbital character via…
Orbital and spin ordering phenomena in strongly correlated systems are commonly studied using the local-density approximation + dynamical mean-field theory approach. Typically, however, such simulations are restricted to simplified models…
We have investigated self-bound binary ultra dilute bosonic mixtures at zero temperature within Density Functional Theory using a Local Density Approximation. We provide the explicit expression of the Lee-Huang-Yang correction in the…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
Quantum periodic cluster methods for strongly correlated electron systems are reformulated and developed. The reformulation and development are based on a canonical transformation which periodizes the fermions in the cluster space. The…
The geometric properties of $\mathrm{Pb-MnO_2}$ composite electrodes are studied, and a general formula is presented for the length of the triple phase boundary (TPB) on two dimensional (2D) composite electrodes using sphere packing and…
\textit{Ab initio} pseudo-atomic orbital (PAO) Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same Hilbert space as a conventional Slater--Koster tight-binding model, thereby providing…
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…
This article provides a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the field…
We present a generalization of Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that also includes the electronic spin-degrees of freedom as extended…
We present a novel space-time isogeometric discretization of the acoustic wave equation in second-order formulation that is intrinsically unconditionally stable. The method relies on a variational framework inspired by [Walkington 2014],…
This work proposes a Variational Physics-Informed Neural Network (VPINN) framework that integrates the Petrov-Galerkin formulation with deep neural networks (DNNs) for solving one-dimensional singularly perturbed boundary value problems…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
We present a new third-order central scheme for approximating solutions of systems of conservation laws in one and two space dimensions. In the spirit of Godunov-type schemes,our method is based on reconstructing a piecewise-polynomial…