Related papers: Nodal Variational Principle for Excited States
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
In spirit of the principle of least action, which means that when a perturbation is applied to a physical system its reaction is such that it modifies its state to "agree" with the perturbation by "minimal" change of its initial state. In…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
We propose a methodology to construct excited states with a fixed angular momentum, namely, "yrast excited states" of finite-size one-dimensional bosonic systems with periodic boundary conditions. The excitation energies such as the first…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
The Energy-Dissipation Principle provides a variational tool for the analysis of parabolic evolution problems: solutions are characterized as so-called null-minimizers of a global functional on entire trajectories. This variational…
The classical energy minimization principles of Dirichlet and Thompson are extended as minimization principles to acoustics, elastodynamics and electromagnetism in lossy inhomogeneous bodies at fixed frequency. This is done by building upon…
We present an approach for accurate calculation of exchange energy and total energy for excited states using time independent density functional formalism. This is done by inclusion of gradient correction into the excited state exchange…
A study of the first excited states of beryllium atom starting from explicitly correlated wave functions is carried out. Several properties are obtained and discussed focusing on the analysis of the Hund's rules in terms of the…
Neural-network wave functions in Variational Monte Carlo (VMC) have achieved great success in accurately representing both ground and excited states. However, achieving sufficient numerical accuracy in state overlaps requires increasing the…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
The notion of the optimized perturbation, which has been successfully applied to energy eigenvalues, is generalized to treat wave functions of quantum systems. The key ingredient is to construct an envelope of a set of perturbative wave…
We reveal a wealth of nonlinear and recoil effects in the interaction between individual low-energy electrons and samples comprising a discrete number of states. Adopting a quantum theoretical description of combined free-electron and…
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and…
We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quantum devices. By proposing the use of a correlation energy…
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
A precise study within variational approach of the basic properties of the three-particle spectrum and structure functions with Gaussian potential near the critical coupling constant of interaction where the Efimov effect takes place is…
The bound state wave functions for a wide class of exactly solvable potentials are found utilizing the quantum Hamilton-Jacobi formalism. It is shown that, exploiting the singularity structure of the quantum momentum function, until now…