相关论文: Determination of Wave Function Functionals: The Co…
The signal of continuous gravitational waves has a longer duration than the observation period. Even if the waveform in the source frame is monochromatic, we will observe the waveform with modulated frequencies due to the motion of the…
We present a variational wavefunction which explains the behaviour of the supersolid state formed by hard-core bosons on the triangular lattice. The wavefunction is a linear superposition of {\em only and all} configurations minimising the…
We discuss two simple variational approaches to quantum wells. The trial harmonic functions analyzed in an earlier paper give reasonable results for all well depths and are particularly suitable for deep wells. On the other hand, the…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
The dispersions, weights, and widths of the peaks of the single-particle spectral function in the presence of pair correlations, for a Fermi gas with either attractive or repulsive short-range inter-particle interaction, are determined in…
This paper develops the so-called Weighted Energy-Dissipation (WED) variational approach for the analysis of gradient flows in metric spaces. This focuses on the minimization of the parameter-dependent global-in-time functional of…
Precise variational solutions are given for problems involving diverse fermionic and bosonic $N=2-7$-body systems. The trial wave functions are chosen to be combinations of correlated Gaussians, which are constructed from products of the…
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is…
We study three wave function optimization methods based on energy minimization in a variational Monte Carlo framework: the Newton, linear and perturbative methods. In the Newton method, the parameter variations are calculated from the…
We derive variational expressions for the grand potential or action in terms of the many-body Green function $G$ which describes the propagation of particles and the renormalized four-point vertex $\Gamma$ which describes the scattering of…
We consider the inverse problem for the wave equation which consists of determining an unknown space-dependent force function acting on a vibrating structure from Cauchy boundary data. Since only boundary data are used as measurements, the…
Since 1908, when Mie reported analytical expressions for the fields scattered by a spherical particle upon incidence of an electromagnetic plane-wave, generalizing his analysis to the case of an arbitrary incident wave has proved elusive.…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
We present a new method for computing the wave function in the presence of constraints. As an explicit example we compute the wave function for the many electrons problem in coupled metallic rings in the presence of external magnetic…
We propose a scheme to perform the variational principle directly on the coherent pair condensate (VDPC). The result is equivalent to that of the so-called variation after particle-number projection, but now the particle number is always…
Classical optimization is a cornerstone of the success of variational quantum algorithms, which often require determining the derivatives of the cost function relative to variational parameters. The computation of the cost function and its…
Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…
We develop a novel data-driven approach to the inverse problem of classical statistical mechanics: given experimental data on the collective motion of a classical many-body system, how does one characterise the free energy landscape of that…
This paper develops a novel approach to necessary optimality conditions for constrained variational problems defined in generally incomplete subspaces of absolutely continuous functions. Our approach involves reducing a variational problem…
As the share of renewables in the grid increases, the operation of power systems becomes more challenging. The present paper proposes a method to formulate and solve chance-constrained optimal power flow while explicitly considering the…