Related papers: Fully Analytic Nuclear Gradients for the Bethe--Sa…
There is a need for covariant solutions of bound state equations in order to construct realistic QCD based models of mesons and baryons. Furthermore, we ideally need to know the structure of these bound states in all kinematical regimes,…
We propose a preconditioned nonlinear conjugate gradient method coupled with a spectral spatial dis-cretization scheme for computing the ground states (GS) of rotating Bose-Einstein condensates (BEC), modeled by the Gross-Pitaevskii…
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…
Variational-Quantum-Eigensolver (VQE) method has been known as the method of chemical calculation using quantum computers and classical computers. This method also can derive the energy levels of excited states by…
Recent developments of the covariant Bethe-Salpeter (BS) approach with the use of the separable interaction for the deuteron are reviewed. It is shown that the BS formalism allows a covariant description of various electromagnetic reactions…
We present a real-time propagation method for computing linear and nonlinear optical properties of molecules based on the Bethe-Salpeter equation. The method follows the time evolution of the one-particle density matrix under an external…
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells, albeit its notorious difficulty by both experiments and…
A new paradigm to estimate the gradient of a black-box scalar function is introduced, considering it as a member of a set of admissible gradients that are computed using existing function samples. Results on gradient estimate accuracy,…
A new algebraic Bethe ansatz scheme is proposed to diagonalise classes of integrable models relevant to the description of Bose-Einstein condensates in dilute alkali gases. This is achieved by introducing the notion of Z-graded…
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in…
The Lippmann-Schwinger equation for the nucleon-nucleon $t$-matrix as well as the corresponding Bethe-Goldstone equation to determine the Brueckner reaction matrix in nuclear matter are reformulated in terms of the resolvents for the total…
An exact treatment of the operators Q/e(\omega) and the total momentum is adopted to solve the nuclear matter Bruecker-Bethe-Goldstone equation with two- and three-body forces. The single-particle potential, equation of state and nucleon…
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-state…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
We construct a family of triatomic models for heteronuclear and homonuclear molecular Bose-Einstein condensates. We show that these new generalized models are exactly solvable through the algebraic Bethe ansatz method and derive their…
The self-consistent GW{\Gamma} method satisfies the Ward-Takahashi identity (i.e., the gauge invariance or the local charge continuity) for arbitrary energy ($\omega$) and momentum ($\bf q$) transfers. Its self-consistent first-principles…
We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic…
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from electronic excitations at fixed nuclear…
A thermal extension of the relativistic nuclear field theory is formulated for the nuclear response. The Bethe-Salpeter equation (BSE) with the time-dependent kernel for the particle-hole response is treated within the Matsubara Green's…
A general computational scheme for the (non-relativistic) Bethe logarithm is developed opening the route to `routine' evaluation of the leading-order quantum electrodynamics correction (QED) relevant for spectroscopic applications for small…