Related papers: Fully analytic G$_0$W$_0$ nuclear gradients
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from electronic excitations at fixed nuclear…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several other molecular properties. In this work, we present…
The $GW$ approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors, including a favorable scaling and relatively good…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-state…
Projection-based embedding provides a simple, robust, and accurate approach for describing a small part of a chemical system at the level of a correlated wavefunction method while the remainder of the system is described at the level of…
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide variety of observable properties. However, classical…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
Detection in zero degree calorimeters of the correlated forward-backward Coulomb or nuclear dissociation of two colliding nuclei is presented as a practical luminosity monitor in heavy ion colliders. Complementary predictions are given for…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
In this paper, we introduce the G\"uler-type acceleration technique and utilize it to propose three acceleration algorithms: the G\"uler-type accelerated proximal gradient method (GPGM), the G\"uler-type accelerated linearized augmented…
An accurate treatment of Coulomb breakup reactions is presented by using both the Gaussian expansion method and the method of continuum discretized coupled channels. As $L^2$-type basis functions for describing bound- and continuum-states…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
Force-based algorithms for $\mathit{\text{ab initio}}$ atomic structure relaxation, such as conjugate gradient methods, usually get stuck in the line minimization processes along search directions, where expensive $\mathit{\text{ab…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…