Related papers: Algorithm to compute the electric field gradient t…
Electron scattering is a tool that can provide relatively clean view of the nuclear structure in both ground and excited states, as it depends on the well-known electromagnetic interaction. But since the common expressions for its cross…
In the theory of resonant scattering, the double differential cross section involves the computation of a multifold integral of a 4-point correlation function, which generalizes the traditional 2-point correlation function of Van-Hove for…
We present a quantum algorithm for estimating the matrix determinant based on quantum spectral sampling. The algorithm estimates the logarithm of the determinant of an $n \times n$ positive sparse matrix to an accuracy $\epsilon$ in time…
In this work, we introduce new integral formulations based on the convolution quadrature method for the time-domain modeling of perfectly electrically conducting scatterers that overcome some of the most critical issues of the standard…
We present the PSALTer software for efficiently computing the mass and energy of the particle spectrum for any (e.g. higher-rank) tensor field theory in the Wolfram Language. The user must provide a Lagrangian density which is expanded…
We develop a general theory to estimate magnetic field gradients in quantum metrology. We consider a system of $N$ particles distributed on a line whose internal degrees of freedom interact with a magnetic field. Usually gradient estimation…
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…
In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
We develop here a simple yet versatile model for nuclear fragmentation in heavy ion collisions. The model allows us to calculate thermodynamic properties such as phase transitions as well as the distribution of fragments at disassembly. In…
We introduce a general framework to construct multi-emission kernels for parton branching algorithms at the amplitude level and across different soft and collinear limits. We highlight the connection of kinematic parameterizations and…
Kjolstad et. al. proposed a tensor algebra compiler. It takes expressions that define a tensor element-wise, such as $f_{ij}(a,b,c,d) = \exp\left[-\sum_{k=0}^4 \left((a_{ik}+b_{jk})^2\, c_{ii} + d_{i+k}^3 \right) \right]$, and generates the…
The use of complexified quaternions and $i$-complex geometry in formulating the Dirac equation allows us to give interesting geometric interpretations hidden in the conventional matrix-based approach.
In this article, we present a method for computing accurate and scalable nuclear forces within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) framework. Our approach leverages automatic differentiation of the energy functional to…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
An efficient numerical algorithm for the laser driven multi-level ionization of high-atomic-number gases is proposed and implemented in an electromagnetic particle-in-cell code SPACE. The algorithm is based on analytical solutions to the…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the…
We derive analytical shape derivative formulas of the system matrix representing electric field integral equation discretized with Raviart-Thomas basis functions. The arising integrals are easy to compute with similar methods as the entries…
A new method to calculate the spectrum using cascaded open systems and master equations is presented. The method uses two state analyzer atoms which are coupled to the system of interest, whose spectrum of radiation is read from the…