Related papers: Energy Landscape of State-Specific Electronic Stru…
We consider the ground state of simple quantum systems coupled to an environment. In general the system is entangled with its environment. As a consequence, even at zero temperature, the energy of the system is not sharp: a projective…
We study the low temperature static and dynamical properties of the classical bond-disordered antiferromagnetic Heisenberg model on the kagome lattice. This model has recently been shown to host a new type of spin liquid exhibiting an…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
The computation of small concise and comprehensible excited state wave functions is needed because many electronic processes occur in excited states. But since the excited energies are saddle points in the Hilbert space of wave functions,…
Extreme-value distributions are studied in the context of a broad range of problems, from the equilibrium properties of low-temperature disordered systems to the occurrence of natural disasters. Our focus here is on the ground-state energy…
In systems characterized by a rough potential energy landscape, local energetic minima and saddles define a network of metastable states whose topology strongly influences the dynamics. Changes in temperature, causing the merging and…
We calculate the ground state phase diagram of the homogeneous electron gas in two dimensions within the Hartree-Fock approximation. At high density, we find stable solutions, where the electronic charge and spin density form an…
The ground state properties of a single-component one-dimensional Coulomb gas are investigated. We use Bose-Fermi mapping for the ground state wave function which permits to solve the Fermi sign problem in the following respects (i) the…
A computational framework is presented for the sampling of the energy surface of magnetic systems via the systematic identification of first-order saddle points that determine connectivity of metastable states and define the mechanisms of…
The fundamentals and higher vibrationally excited states for the N$_3^+$ ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensional potential energy surfaces (PESs) at the CCSD(T)-F12 and…
Highly accurate closed-form approximations are given for the ground state and first excited state wavefunctions and energies for a nonrelativistic particle in a one-dimensional double square well potential with a square barrier in between…
We calculate the electronic relaxation of a single electron in a quantum dot with two electronic orbital states, and with the electronic coupling to the longitudinal optical modes of the lattice vibrations included in the multiple…
Solving excited states is a challenging task for interacting systems. For one-dimensional critical systems, however, excited states can be directly accessed from the eigenvectors of the local effective Hamiltonian that is constructed from…
The concept of potential energy landscapes is applied in many areas of science. We experimentally realize a random potential energy landscape (rPEL) to which colloids are exposed. This is achieved exploiting the interaction of matter with…
The sequence of ground state energy density at finite size, e_{L}, provides much more information than usually believed. Having at disposal e_{L} for short lattice sizes, we show how to re-construct an approximate quasi-particle dispersion…
It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $w\left(\left[ \rho…
We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation,…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
The possible compatibility of density matrices for single-party subsystems is described by linear constraints on their respective spectra. Whenever some of those quantum marginal constraints are saturated, the total quantum state has a…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…