Recent years have witnessed an increasing interest in time‐dependent coupled‐cluster
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …

This review provides the fundamental theoretical tools for the development of a complete
wave‐function formalism for the study of time‐evolution of chemico‐physical systems at finite …

This Perspective presents an overview of the development of the hierarchy of Davydov's
Ansätze and a few of their applications in many-body problems in computational chemical …

This review provides a bird's eye view over the development of the hierarchy of Davydov's
Ansätze and its applications in a variety of problems in computational physical chemistry …

Solving the time-dependent quantum many-body Schrödinger equation is a challenging
task, especially for states at a finite temperature, where the environment affects the …

We investigate the viability of the phaseless finite-temperature auxiliary-field quantum Monte
Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a …

A vibrational electronic-thermofield coupled cluster (VE-TFCC) approach is developed to
calculate thermal properties of non-adiabatic vibronic coupling systems. The thermofield …

Accurate description of finite-temperature vibrational dynamics is indispensable in the
computation of two-dimensional electronic spectra. Such simulations are often based on the …

Hierarchical Equations of Motion (HEOM) in the Tensor-Train (TT) representation is applied
to study the charge-transfer dynamics in organic semiconductors (OSCs). The theoretical …

Many references exist in the density functional theory (DFT) literature to the chemical
potential of the electrons in an atom or a molecule. The origin of this notion has been the …