Related papers: Breakdown of broken-symmetry approach to exchange …
A class of high-order shock-capturing schemes, P$_n$T$_m$-BVD (Deng et al., J. Comp. Phys., 386:323-349, 2019; Comput. & Fluids, 200:104433, 2020.) schemes, have been devised to solve the Euler equations with substantially reduced numerical…
We explore Bernal bilayer graphene in the presence of long-range Coulomb interactions, short-range Hund's coupling, and proximity-induced Ising spin-orbit coupling using self-consistent Hartree-Fock simulations. We show that the interplay…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
Spontaneous symmetry breaking of interacting fermion systems constitutes a major challenge for many-body theory due to the proliferation of new independent scattering channels once absent or degenerate in the symmetric phase. One example is…
The harmonic balance (HB) method is widely used in the literature for analyzing the periodic solutions of nonlinear mechanical systems. The objective of this paper is to exploit the method for bifurcation analysis, i.e., for the detection…
In a double-well potential, a Bose-Einstein condensate exhibits Josephson oscillations or self-trapping, depending on its initial preparation and on the ratio of inter-particle interaction to inter-well tunneling. Here, we elucidate the…
L\"owdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may…
Strongly interacting particles in one dimension subject to external confinement have become a topic of considerable interest due to recent experimental advances and the development of new theoretical methods to attack such systems. In the…
Bifurcations leading to complex dynamical behaviour of non-linear systems are often encountered when the characteristics of feedback circuits in the system are varied. In systems with many unknown or varying parameters, it is an…
In the first part, we investigate the effect of long range particle exchange in ideal bosonic chains. We establish that by using the Heisenberg formalism along with matrix product state representation we can study the evolution as well as…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…
We introduce a new parameter to investigate replica symmetry breaking transitions using finite-size scaling methods. Based on exact equalities initially derived by F. Guerra this parameter is a direct check of the self-averaging character…
We propose the use of partial dynamical symmetry (PDS) as a selection criterion for higher-order terms in situations when a prescribed symmetry is obeyed by some states and is strongly broken in others. The procedure is demonstrated in a…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
PT-symmetric scattering systems with balanced gain and loss can undergo a symmetry-breaking transition in which the eigenvalues of the non-unitary scattering matrix change their phase shifts from real to complex values. We relate the…
Dyson-Schwinger equations furnish a Poincare' covariant approach to hadron physics. They reveal that dynamical chiral symmetry breaking is tied to the long-range behaviour of the strong interaction and make predictions corroborated by…
Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides tend to be insulators, whereas otherwise successful theories…
We use a method based on metadynamics to locate multiple low-energy Unrestricted Hartree--Fock (UHF) self-consistent-field (SCF) solutions of two model octahedral $d^1$ and $d^2$ transition-metal complexes, $[\mathrm{MF}_6]^{3-} (\mathrm{M}…
Accurate prediction of Schottky barrier heights (SBHs) at metal-semiconductor (M-SC) interfaces is essential for understanding and optimizing charge injection in electronic and optoelectronic devices. However, first-principles calculations…
We report results of the analysis of the spontaneous symmetry breaking (SSB) in the basic (actually, simplest) model which is capable to produce the SSB phenomenology in the one-dimensional setting. It is based on the Gross-Pitaevskii -…