Related papers: Almost Exact Exchange At Almost No Cost
We investigate to what extend the replica-exchange Monte Carlo method is able to equilibrate a simple liquid in its supercooled state. We find that this method does indeed allow to generate accurately the canonical distribution function…
The asymptotics of the Kohn-Sham (KS) exact exchange potential $V_x(z)$ of a jelliumlike semi-infinite metal is investigated, in the framework of the optimized-effective-potential formalism of density-functional theory. Our numerical…
We introduce a certain class of so-called perfectoid rings and spaces, which give a natural framework for Faltings' almost purity theorem, and for which there is a natural tilting operation which exchanges characteristic 0 and…
Entanglement appears in two different ways in quantum mechanics, namely as a property of states and as a property of measurement outcomes in joint measurements. By combining these two aspects of entanglement, it is possible to generate…
We design an additive approximation scheme for estimating the cost of the min-weight bipartite matching problem: given a bipartite graph with non-negative edge costs and $\varepsilon > 0$, our algorithm estimates the cost of matching all…
We extend the Exchange Fluctuation Theorem for energy exchange between thermal quantum systems beyond the assumption of molecular chaos, and describe the non-equilibrium exchange dynamics of correlated quantum states. The relation…
We derive a semiclassical trace formula for a symmetry reduced part of the spectrum in axially symmetric systems. The classical orbits that contribute are closed in (\rho,z,p_\rho,p_z) and have p_\phi = m\hbar where m is the azimuthal…
Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently in [Plattner et al, J. Chem. Phys. 135, 134111 (2011)] a method was proposed to implement infinite…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
Given an ergodic probability measure preserving dynamical system $\G\acts (X,\mu)$, where $\G$ is a finitely generated countable group, we show that the asymptotic growth of the number of finite models for the dynamics, in the sense of…
It is pointed out that if we allow for the possibility of a multilayered universe, it is possible to maintain exact supersymmetry and arrange, in principle, for the vanishing of the cosmological constant. Superpartner(s) of a known particle…
Enforcing exact symmetry in machine learning models often yields significant gains in scientific applications, serving as a powerful inductive bias. However, recent work suggests that relying on approximate symmetry can offer greater…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…
Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, the exchange Optimized Effective Potential (OEP), as applied to the…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
We study data exchange among strategic agents without monetary transfers, motivated by domains such as research consortia and healthcare collaborations where payments are infeasible or restricted. The central challenge is to reap the…