Related papers: Fully Polarizable Multiconfigurational Self-consis…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
We find classes of driven conformal field theories (CFT) in d + 1 dimensions with d > 1, whose quench and Floquet dynamics can be computed exactly. The setup is suitable for studying periodic drives, consisting of square pulse protocols for…
Multiscale techniques have been widely shown to potentially overcome the limitation of homogenization schemes in representing the microscopic failure mechanisms in heterogeneous media as well as their influence on their structural response…
We extend our previous description of the superscaling phenomenon in inclusive electron scattering within the Coherent Density Fluctuation Model (CDFM). This model is a natural extension to finite nuclei of the Relativistic Fermi Gas Model…
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and…
The ground state electronic energy of benzene is the focus of a recent blind test by Eriksen and co-workers [arXiv:2008.02678]. In this note, we report the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) results on the identical…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
The dynamics and spectroscopy of N-methyl-acetamide (NMA) and trialanine in solution is characterized from molecular dynamics (MD) simulations using different energy functions, including a conventional point charge (PC)-based force field,…
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…
In titration experiments with NaOH we have determined the full phase diagram of charged colloidal spheres in dependence on the particle density n, the particle effective charge Zeff and the concentration of screening electrolyte c using…
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
Electrochemical devices often charge both through Faradaic reactions and electric double layer formation. Here, we study these coupled processes in a model system of a long electrolyte-filled pore subject to a small suddenly-applied…
In this article, we study the error and stability of the proposed numerical scheme in order to solve a two dimensional anisotropic phase-field model with convection and externally applied magnetic field in an isothermal solidification of…
We present a comprehensive study of the effective Conformal Field Theory (CFT) describing the low energy excitations of a gas of spinless interacting fermions on a circle in the gapless regime (Luttinger liquid). Functional techniques and…
We present a formalism that enables the analytic calculation of the interaction of a spin-half particle with a polychromatic electromagnetic field. This powerful new approach provides a clear physical picture even for cases with highly…