Related papers: A Third-Order Relativistic Algebraic Diagrammatic …
We report the implementation of effective QED potentials for all-electron 4-component relativistic molecular calculations using the DIRAC code. The potentials are also available for 2-component calculations, proper picture-change being…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
Second-order superintegrable systems in dimensions two and three are essentially classified. With increasing dimension, however, the non-linear partial differential equations employed in current methods become unmanageable. Here we propose…
Within the framework of the coplanar binary geometry where it is justified to use plane wave solutions for the study of the $(e,2e)$ reaction and in the presence of a circularly polarized laser field, we introduce as a first step the…
Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…
The Complex Absorbing Potential (CAP) method is widely used to compute resonances in Quantum Chemistry, both for nonrelativistic and relativistic Hamiltonians. In the semiclassical limit $\hbar \to 0$ we consider resonances near the real…
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…
The damped Gauss-Newton (dGN) algorithm for CANDECOMP/PARAFAC (CP) decomposition can handle the challenges of collinearity of factors and different magnitudes of factors; nevertheless, for factorization of an $N$-D tensor of size $I_1\times…
A parallel direct solution approach based on domain decomposition method (DDM) and directed acyclic graph (DAG) scheduling is outlined. Computations are represented as a sequence of small tasks that operate on domains of DDM or dense matrix…
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping…
In this paper, we follow a `bottom-up' AdS/QCD approach to holographically probe the dynamics of a moving $q\bar{q}$ pair inside a strongly coupled plasma at the boundary. We consider a deformed AdS-Reissner Nordstr\"om metric in the bulk…
We propose AD3, a new algorithm for approximate maximum a posteriori (MAP) inference on factor graphs based on the alternating directions method of multipliers. Like dual decomposition algorithms, AD3 uses worker nodes to iteratively solve…
Interatomic potentials which accurately describe long-range electrostatics require atom-centred charges. One such method to determine these atom-centred charges from density functional theory (DFT) calculations is the density-derived atomic…
We study the Hamiltonian truncation for the two-dimensional $\lambda\phi^4$ theory within the framework of Hamiltonian truncation effective theory, where truncation artifacts are mitigated through a systematic inclusion of corrective terms…
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…
Relying on the redefined vacuum state approach, and based on one-particle three-loop Feynman diagrams, partial third-order interelectronic corrections to the valence electron energy shift are investigated in Li-like ions. The idea is to…
First-order energy dissipative schemes in time are available in literature for the Poisson-Nernst-Planck (PNP) equations, but second-order ones are still in lack. This work proposes novel second-order discretization in time and finite…
This thesis develops a general theoretical and numerical framework for achieving high-contrast atom interferometry based on double Bragg diffraction (DBD). While DBD offers intrinsic symmetry, reduced sensitivity to internal-state…
Here is presented an original program based on molecular Schrodinger equations. It is dedicated to target specific states of infrared vibrational spectrum in a very precise way with a minimal usage of memory. An eigensolver combined with a…
We present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola's superposition of atomic potentials (SAP) [S. Lehtola, J. Chem. Theory Comput. 15, 1593-1604 (2019)]. The…