Related papers: Almost Exact Exchange At Almost No Cost
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…
Ichikawa et al. [Phys. Rev. A 78, 052105 (2008)] showed that exchange symmetry gives rise to simple characterization of whether multipartite pure quantum states being either globally entangled or fully separable. In this Brief Report, we…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
We present a controlled method for computing the exchange coupling in strongly correlated one-dimensional electron systems. It is based on the asymptotically exact relation between the exchange constant and the pair-correlation function of…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
This paper presents a novel numerical optimisation method for infinite dimensional optimisation. The functional optimisation makes minimal assumptions about the functional and without any specific knowledge on the derivative of the…
A test particle in a noncoplanar orbit about a member of a binary system can undergo Kozai-Lidov oscillations in which tilt and eccentricity are exchanged. An initially circular highly inclined particle orbit can reach high eccentricity. We…
One of the major computational bottlenecks in one-body reduced density matrix (1RDM) functional theory is the evaluation of approximate 1RDM functionals and their derivatives. The reason is that more advanced approximate functionals are…
An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential…
The Airy gas model of the edge electron gas is used to construct an exchange-energy functional which is an alternative to those obtained in the local density and generalized gradient approximations. Test calculations for rare gas atoms,…
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities…
Discretely sampled variance and volatility swaps trade actively in OTC markets. To price these swaps, the continuously sampled approximation is often used to simplify the computations. The purpose of this paper is to study the conditions…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
Almost difference sets have emerged as a fascinating and important area of research as they can produce functions with optimal nonlinearity, cyclic codes, and binary sequences with optimal autocorrelation. This study aims to investigate the…
We discuss the conditions under which identical particles may yet be distinguishable and the relationship between particle permutation and exchange. We show that we can always define permutation-symmetric state vectors. When the particles…
We construct a model of an exchange economy in which agents trade assets contingent on an observable signal, the probability of which depends on public opinion. The agents in our model are replaced occasionally and each person updates…