Related papers: Energy Landscape of State-Specific Electronic Stru…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
The excess power, energy and intensity of a random electromagnetic field above a high threshold level are characterized based on a Slepian--Kac model for upcrossings. For quasi-static fields, the probability distribution of the excess…
The mean-field solutions of electronic excited states are much less accessible than ground state (e.g.\ Hartree-Fock) solutions. Energy-based optimization methods for excited states, like $\Delta$-scf, tend to fall into the lowest solution…
Properties of the bound states of two quantum waveguides coupled via the window of the width $s$ in their common boundary are calculated under the assumption that the transverse electric field $\pmb{\mathscr{E}}$ is applied to the…
The maximum-weight matching problem and the behavior of its energy landscape is numerically investigated. We apply a perturbation method adapted from the analysis of spin glasses. This gives inside into the complexity of the energy…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…
Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy $\frac{1}{2}\hbar \omega$ in each mode, i.e., the zero-point Planck spectrum. While this…
We present an extensive numerical study of the Sherrington-Kirkpatrick model in transverse field. Recent numerical studies of quantum spin-glasses have focused on exact diagonalization of the full Hamiltonian for small systems ($\approx$ 20…
We have performed a detailed exploration of the energy landscape for configurations of points on the sphere, interacting via the logarithmic potential, and corresponding to local minima of the total energy, up to $N = 160$. The growth of…
The exact wave functions, which describe the states of an electron, bound in the image potential, and the magnetic field, which is perpendicular to surface of a metal, are obtained. The correction terms to the energy of an electron in the…
Variational, nonrelativisitic energies have been calculated for the ground state ($^3P_g$) and the lowest quintuplet state ($^5S_u$) of the carbon atom, with wavefunctions expressed in the basis of symmetry-projected, explicitly correlated…
Following a recent work [E. Fromager, J. Phys. Chem. A 2025, 129, 4, 1143-1155] on the ensemble density functional theory (DFT) of excited electronic energy levels, we derive in this paper the ensuing static linear response theory, thus…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
The practical usefulness of Relativistic Schr\"odinger Theory (RST) is tested by calculating approximately the energy difference between the excited singlet state $1s2s {}^1S_0$ and the ground state $1s^2 {}^1S_0$ of the helium-like ions…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Spatial fluctuations of the local electric field induced by a constant applied electric field in composite media are studied analytically and numerically. It is found that the density of states for the fields exhibit sharp peaks and abrupt…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…