Related papers: Fantastical Excited State Optimized Structures and…
Path optimization methods have been widely used and highly successful for the analysis of chemical reactions. Yet, they can fail to capture intrinsically multidimensional features of potential energy surfaces (PES). We introduce the nudged…
The prospect of realizing highly entangled states on quantum processors with fundamentally different hardware geometries raises the question: to what extent does a state of a quantum spin system have an intrinsic geometry? In this paper, we…
An experimental verification of the maximally entangled state ensures that the constructed state is close to the maximally entangled state, but it does not guarantee that the state is exactly the same as the maximally entangled state.…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
Excited-state quantum phase transitions depend on and reveal the structure of the whole spectrum of many-body systems. While they are theoretically well understood, finding suitable signatures and detect them in actual experiments remains…
We construct a class of exact ground states of three-dimensional periodic Anderson models (PAMs) -- including the conventional PAM -- on regular Bravais lattices at and above 3/4 filling, and discuss their physical properties. In general,…
The free energy principle (FEP) states that any dynamical system can be interpreted as performing Bayesian inference upon its surrounding environment. In this work, we examine in depth the assumptions required to derive the FEP in the…
A resistor-network picture of transitions is appropriate for the study of energy absorption by weakly chaotic or weakly interacting driven systems. Such "sparse" systems reach a novel non-equilibrium steady state (NESS) once coupled to a…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…
We develop a semi-quantitative theory of electron pairing and resulting superconductivity in bulk "poor conductors" in which Fermi energy $E_F$ is located in the region of localized states not so far from the Anderson mobility edge $E_c$.…
By using a previously established exact characterization of the ground state of random potential systems in the thermodynamic limit, we determine the ground and first excited energy levels of quantum random energy models, discrete and…
Groundstates of certain materials can support exotic excitations with a charge that's a fraction of the fundamental electron charge. The condensation of these fractionalized particles has been predicted to drive novel quantum phase…
Non-saturating high-temperature resistivity ("bad metal"), T-linear low-temperature resistivity ("strange metal"), and a crossover to activation-free growth of the resistivity in the low-temperature limit ("weak insulator") are among the…
We give an introduction to phase transitions in the steady states of systems that evolve stochastically with equilibrium and nonequilibrium dynamics, the latter defined as those that do not possess a time-reversal symmetry. We try as much…
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic…
Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calculation of potential energy surfaces within the vicinity of…
In a bearing state, touching spheres (disks in two dimensions) roll on each other without slip. Here we frustrate a system of touching spheres by imposing two different bearing states on opposite sides and search for the configurations of…
There is a whole range of emergent phenomena in non-equilibrium behaviors can be well described by a set of stochastic differential equations. Inspired by an insight gained during our study of robustness and stability in phage lambda…
The approach is developed for the description of isolated Fermi-systems with finite number of particles, such as complex atoms, nuclei, atomic clusters etc. It is based on statistical properties of chaotic excited states which are formed by…
Elementary particles are found in two different situations: (i) bound to metastable states of matter, for which angular momentum is quantized, and (ii) free, for which, due to their high energy-momentum and leaving aside inner a.m. or spin,…