Related papers: Demonstrating that the non orthogonal orbital opti…
A generalized Lagrangian for the description of hadronic matter based on the linear $SU(3)_L \times SU(3)_R$ $\sigma$-model is proposed. Besides the baryon octet, the spin-0 and spin-1 nonets, a gluon condensate associated with broken scale…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…
In the virtual presence of a heavy quark t, the interactions of a CP-odd scalar boson A, with mass M_A << 2M_t, with gluons and light quarks can be described by an effective Lagrangian. We analytically derive the coefficient functions of…
Broken rotational and translational symmetries are the hallmarks of solid state materials. In contrast, quantum liquids and gases do not exhibit such properties. However, if we regard the logarithm of the absolute square of a quantum liquid…
Low-order hybridization expansion methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA) are widely used impurity solvers in the study of strongly correlated systems, yet their accuracy in genuine…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
Analysis of the covariant theta-exact noncommutative (NC) gauge field theory (GFT), inspired by high energy cosmic rays experiments, is performed in the framework of the inelastic neutrino-nucleon scatterings. Next we have have found…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…
We explore the breaking of Lorentz and CPT invariance in strong interactions at low energy in the framework of chiral perturbation theory. Starting from the set of Lorentz-violating operators of mass-dimension five with quark and gluon…
Current Lagrangian (particle-tracking) algorithms used to simulate diffusion-reaction equations must employ a certain number of particles to properly emulate the system dynamics---particularly for imperfectly-mixed systems. The number of…
A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
A non-universal interaction associated with top quark induces flavor changing neutral currents (FCNC) among light fermions. The size of the FCNC effect depends crucially on the dynamics of the fermion mass generation. In this paper, we…
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
We formulate a parity-mixed coupled-cluster (PM-CC) approach for high-precision calculations of parity non-conserving amplitudes in mono-valent atoms. Compared to the conventional formalism which uses parity-proper (PP) one-electron…
A qualitative account of the meson-meson and meson-baryon interactions using chiral Lagrangians and the inverse amplitude method in coupled channels is done. The method, imposing exact unitarity, proves to be very useful tool to extend the…
A formal analysis is conducted on the exactness of various forms of unitary coupled cluster (UCC) theory based on particle-hole excitation and de-excitation operators. Both the conventional single exponential UCC parameterization and a…