Related papers: Ground and Excited States from Ensemble Variationa…
Calculating excited states in chemistry is crucial to provide insight into photoinduced molecular behavior beyond the ground state, enabling innovations in spectroscopy, material sciences, and drug design. While several approaches have been…
A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
We introduce the well-tempered ensemble (WTE) which is the biased ensemble sampled by well-tempered metadynamics when the energy is used as collective variable. WTE can be designed so as to have approximately the same average energy as the…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
We present a comprehensive analytical study of a variation of the eigenvector ensemble initially proposed by Deutsch for the foundations of the Eigenstate Thermalization Hypothesis (ETH). This ensemble, called the $C$-ensemble, incorporates…
Three fundamental variational principles used for solving elastodynamic eigenvalue problems are studied within the context of elastic wave propagation in periodic composites (phononics). We study the convergence of the eigenvalue problems…
In physical theories where the energy (action) is localized near a submanifold of a constant curvature space, there is a universal expression for the energy (or the action). We derive a multipole expansion for the energy that has a finite…
We study the properties and stability of networks with arbitrary Laplacian coupling. Classic approaches to studying networked systems require unrealistic assumptions, including homogeneous node dynamics, one-dimensional and undirected…
The augmented plane wave method uses the Rayleigh-Ritz principle for basis functions that are continuous but with discontinuous derivatives and the kinetic energy is written as a pair of gradients rather than as a Laplacian. It is shown…
We show how to "concatenate" variational principles over different bases into one over a single base, thereby providing a unified Lagrangian treatment of interacting systems. As an example we study a Klein-Gordon field interacting with a…
Singular potentials (the inverse-square potential, for example) arise in many situations and their quantum treatment leads to well-known ambiguities in choosing boundary conditions for the wave-function at the position of the potential's…
We consider the ground state of an atom in the framework of non-relativistic qed. We show that the ground state as well as the ground state energy are analytic functions of the coupling constant which couples to the vector potential, under…
We initiate the recently proposed $\boldsymbol{w}$-ensemble one-particle reduced density matrix functional theory ($\boldsymbol{w}$-RDMFT) by deriving the first functional approximations and illustrate how excitation energies can be…
The efficiency of the variational perturbation theory [Phys. Rev. C {\bf 62}, 045503 (2000)] formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the…
Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture,…
The mathematical foundation of the so-called extended coupled-cluster method for the solution of the many-fermion Schr\"odinger equation is here developed. We prove an existence and uniqueness result, both in the full infinite-dimensional…
By considering the quantum-mechanically minimum allowable energy interval, we exactly count number of states (NOS) and introduce discrete density of states (DOS) concept for a particle in a box for various dimensions. Expressions for…
We study a class of interacting particle systems on $\mathbb{R}$ which was recently investigated by F. G\"otze and the second author [GV14]. These ensembles generalize eigenvalue ensembles of Hermitian random matrices by allowing different…
We study the eigenvalues and the eigenvectors of $N\times N$ structured random matrices of the form $H = W\tilde{H}W+D$ with diagonal matrices $D$ and $W$ and $\tilde{H}$ from the Gaussian Unitary Ensemble. Using the supersymmetry technique…