Related papers: Wavefunction-based method for excited-state electr…
Efficient simulation of strongly correlated electrons has become a routine tool in molecular electronic structure theory due to recent advances in approximate configuration interaction (CI) techniques. Nonetheless, the quantitative and…
We use holographic methods to study the entanglement entropy for excited states in a two dimensional conformal field theory. The entangling area is a single interval and the excitations are produced by in and out vertex operators with given…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
Using a high-frequency expansion in periodically driven extended Hubbard models, where the strengths and ranges of density-density interactions are arbitrary, we obtain the effective interactions and bandwidth, which depend sensitively on…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties…
We present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefunction. Our approach is not based on excited-state densities and…
In this work we study the Tomita-Takesaki construction for a family of excited states that, in a strongly coupled CFT - at large $N$-, correspond to coherent states in an asymptotically AdS spacetime geometry. We compute the modular flow…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
A microscopic approach is developed to determine the excitation energetics of highly correlated quasi-particles in optically excited semiconductors based entirely on a pair-correlation function input. For this purpose, the Wannier equation…
Mathematical descriptions of the interplay between strong electron correlations and lattice degrees of freedom are of enormous importance in the development of new devices based on metal oxides such as VO$_{2}$ and the Cuprate…
Variational methods are of fundamental importance and widely used in theoretical physics, especially for strongly interacting systems. In this work, we present a set of variational equations of state (VES) for pure states of an interacting…
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
We develop a formalism based on a time-dependent wave-function ansatz to study correlations of photons emitted from a collection of two-level quantum emitters. We show how to simulate the system dynamics and evaluate the intensity of the…
A modified version of the Moller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using…
We study the entanglement entropy and the modular Hamiltonian of slightly excited states reduced to a ball shaped region in generic conformal field theories. We set up a formal expansion in the one point functions of the state in which all…
Advances in nanophotonics, quantum optics, and low-dimensional materials have enabled precise control of light-matter interactions down to the nanoscale. Combining concepts from each of these fields, there is now an opportunity to create…