Related papers: A Third-Order Relativistic Algebraic Diagrammatic …
We present a precise fully relativistic numerical solution of the two-center Coulomb problem. The special case of unit nuclear charges is relevant for the accurate description of the ${\rm H}_2^+$ molecular ion and its isotopologues,…
A rigorous analysis is carried out concerning the use of Cholesky decomposition (CD) of two-electron integrals in the case of quantum-chemical calculations with finite or perturbative magnetic fields and gauge-including atomic orbitals. We…
We present an improved approach for generating a set of optimized frontier orbitals (HOMO and LUMO) that minimizes the energy of one double configuration. We further benchmark the effect of including such a double within a CIS or TD-DFT…
We present an efficient separation of variables algorithm for the evaluation of imaginary time Feynman diagrams appearing in the bold pseudo-particle strong coupling expansion of the Anderson impurity model. The algorithm uses a fitting…
We consider the problem of constrained motion along a conic path under a given external potential function. The model is described as a second-class system capturing the behavior of a certain class of specific quantum field theories. By…
We generalise the construction of integrals of motion for quantum superintegrable models and the deformed oscillator algebra approach. This is presented in the context of 1D systems admitting ladder operators satisfying a parabosonic…
We calculate the cross-section of ionization by free-electron impacts in high or moderate density plasmas. We show that the so-called ionization potential depression (IPD) strongly affects the magnitude of the cross-section in the…
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the…
We show that a broad class of three-dimensional $\mathcal{N}=2$ chiral Chern-Simons gauge theories admit an abelian and planar dual description. These chiral-planar dualities emerge by performing real mass deformations on known…
The Polyakov's "soldering procedure" which shows how two-dimensional diffeomorphisms can be obtained from SL(2,R) gauge transformations is discussed using the free-field representation of SL(2,R) current algebra. Using this formalism, the…
Motivated by a conjecture that doubled four-dimensional Chern-Simons produces new integrable models, we perform its Hamiltonian analysis and find the theory's Poisson algebra. This requires carefully accounting for a set of boundary…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
An explicit high-order noncanonical symplectic algorithm for ideal two-fluid systems is developed. The fluid is discretized as particles in the Lagrangian description, while the electromagnetic fields and internal energy are treated as…
We present a general approach within the relativistic coupled-cluster theory framework to calculate exactly the first order wave functions due to any rank perturbation operators. Using this method, we calculate the static dipole and…
We present a systematic approach for the separation of variables for the two-dimensional Dirac equation in polar coordinates. The three vector potential, which couple to the Dirac spinor via minimal coupling, along with the scalar potential…
We are interested in solving the Asymmetric Eigenvalue Complementarity Problem (AEiCP) by accelerated Difference-of-Convex (DC) algorithms. Two novel hybrid accelerated DCA: the Hybrid DCA with Line search and Inertial force (HDCA-LI) and…
Dual decomposition approaches in nonconvex optimization may suffer from a duality gap. This poses a challenge when applying them directly to nonconvex problems such as MAP-inference in a Markov random field (MRF) with continuous state…
In the last decades, unsupervised deep learning based methods have caught researchers attention, since in many real applications, such as medical imaging, collecting a great amount of training examples is not always feasible. Moreover, the…
The work is devoted to studying some new classical electrodynamics models of interacting charged point particles and the aspects of the quantization via the Dirac procedure related to them. Based on the vacuum field theory no-geometry…
An efficient method, preconditioned conjugate gradient method with a filtering function (PCG-F), is proposed for solving iteratively the Dirac equation in 3D lattice space for nuclear systems. The filtering function is adopted to avoid the…