相关论文: Excited State Mean-Field Theory without Automatic …

In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed formalism in comparison with the canonical…

A microscopic description of nuclei is important to understand the nuclear shell-model from fundamental principles. This is difficult to achieve for more than the lightest nuclei without an effective approximation scheme. The purpose of…

An effective field theory for clean electron systems is developed in analogy to the generalized nonlinear sigma-model for disordered interacting electrons. The physical goal is to separate the soft or massless electronic degrees of freedom…

We perform excited-state variational Monte Carlo and diffusion Monte Carlo calculations using a simple and efficient wave function ansatz. This ansatz follows the recent variation-after-response formalism, accurately approximating a…

The formalism to calculate excited state properties from the $GW$-Bethe-Salpeter equation (BSE) method is introduced, providing convenient access to excited state absorption, excited state circular dichroism, and excited state optical…

The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly…

The extended dynamical mean field theory has played an important role in the study of quantum phase transitions in heavy fermion systems. In order to incorporate the physics of unconventional superconductivity, we develop a cluster version…

The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation (LDA), one of the most successful approximations in DFT. In this work, we extend the concept of UEG by…

The computation of excited electronic states with commonly employed (approximate) methods is challenging, typically yielding states of lower quality than the corresponding ground state for a higher computational cost. In this work, we…

The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…

We present an investigation of the performance of the relativistic multi-reference Fock-space coupled cluster (FSCC) method for predicting molecular hyperfine structure (HFS) constants, including a thorough computational study to estimate…

Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…

The impact of leading collective electronic fluctuations on a free energy of a prototype 1D model for molecular systems is considered within the recently developed Fluctuating Local Field (FLF) approach. The FLF method is a non-perturbative…

A general theory of edge spin wave excitations in semi-infinite and finite periodic arrays of magnetic nanodots existing in a spatially uniform magnetization ground state is developed. The theory is formulated using a formalism of…

The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…

The evolution of hard probes in a medium is a complex multiscale problem that significantly benefits from the use of Effective Field Theories (EFTs). Within the EFT framework, we aim to define a series of EFTs in a way that addresses each…

We present a mean-field approach for accurately describing strong correlations via electron number fluctuations and pairings constrained to an active space. Electron number conservation is broken and correct only on average but both spin…

We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…

Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…

Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to…