相关论文: Fantastical Excited State Optimized Structures and…
Particles interacting through long-range attraction and short-range repulsion given by power-laws have been widely used to model physical and biological systems, and to predict or explain many of the patterns they display. Apart from rare…
We discuss the possibility of exponential quantum localization in systems of ultracold bosonic atoms with repulsive interactions in open optical lattices without disorder. We show that exponential localization occurs in the maximally…
Quantum computation offers significant potential for accelerating the simulation of molecules and materials through algorithms such as quantum phase estimation (QPE). However, the expected speedup in ground-state energy estimation depends…
How systems transit between different stable states under external perturbation is an important practical issue. We discuss here how a recently-developed energy optimization method for identifying the minimal disturbance necessary to reach…
We study the effects of marginally spinful electron-electron interactions on the low-energy instabilities and favorable phase transitions in a two-dimensional (2D) spin-$1/2$ semimetal that owns a quadratic band crossing point (QBCP)…
The adiabatic, Holstein-Hubbard model describes electrons on a chain with step $a$ interacting with themselves (with coupling $U$) and with a classical phonon field $\f_x$ (with coupling $\l$). There is Peierls instability if the electronic…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
Excited state quantum phase transitions (ESQPTs) are generalizations of quantum phase transitions (QPTs) to excited levels. They are associated with local divergences in the density of states. Here, we investigate how the presence of an…
We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb$_2$ molecule, respectively, focusing on their ground and lowest-lying electronically excited states. Our study includes various…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
We experimentally study electron transport between edge states in the fractional quantum Hall effect regime. We find an anomalous increase of the transport across the 2/3 incompressible fractional stripe in comparison with theoretical…
This work presents novel discrete event-based simulation algorithms based on the Quantized State System (QSS) numerical methods. QSS provides attractive features for particle transportation processes, in particular a very efficient handling…
The energy gap between the ground state and the first excited state of the one-dimensional attractive Bose-Hubbard Hamiltonian is investigated in connection with directed polymers in random media. The excitation gap \Delta is obtained by…
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly…
With the use of a second derivative test based on constrained second derivatives, a proof is given that excited states in nonrelativistic quantum mechanics are saddle points of the energy expectation value, and is shown, further, how to…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
We propose two experimental schemes for producing coherent-state superpositions which approximate different nonclassical states conditionally in traveling optical fields. Although these setups are constructed of a small number of linear…
We investigate a novel stochastic technique for the global optimization of complex potential energy surfaces (PES) that avoids the freezing problem of simulated annealing by allowing the dynamical process to tunnel energetically…
We consider the optimal approximation of certain quantum states of a harmonic oscillator with the superposition of a finite number of coherent states in phase space placed either on an ellipse or on a certain lattice. These scenarios are…
A novel anti-P-pseudo-Hermitian mechanical system that integrates piezoelectric actuators and sensors with non-reciprocal coupling into mechanical beams is proposed. This configuration enables the system to exhibit programmable exceptional…