Related papers: RCCPAC: A parallel relativistic coupled-cluster pr…
Neutrinos, elusive and abundant, interact weakly with matter, making detection challenging. This thesis explores neutrino physics, focusing on mass hierarchy and oscillations, with emphasis on India's upcoming INO facility. The Iron…
In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In…
Constraint programming (CP) is a paradigm used to model and solve constraint satisfaction and combinatorial optimization problems. In CP, problems are modeled with constraints that describe acceptable solutions and solved with backtracking…
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related…
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of…
Large-scale numerical simulations of planetary interiors require dedicated visualization algorithms that are able to efficiently extract a large amount of information in an interactive and user-friendly way. Here we present a software…
Neutral atom quantum computers are one of the most promising quantum architectures, offering advantages in scalability, dynamic reconfigurability, and potential for large-scale implementations. These characteristics create unique…
Fortran's prominence in scientific computing requires strategies to ensure both that legacy codes are efficient on high-performance computing systems, and that the language remains attractive for the development of new high-performance…
Decoupling approach presents a novel solution/alternative to the highly time-consuming fluid-thermal-structural simulation procedures when thermal effects and resultant displacements on machine tools are analyzed. Using high dimensional…
We introduce generalized spatially coupled parallel concatenated codes (GSC-PCCs), a class of spatially coupled turbo-like codes obtained by coupling parallel concatenated codes (PCCs) with a fraction of information bits repeated before the…
Neural network-based variational Monte Carlo (NN-VMC) has emerged as a promising cutting-edge technique of ab initio quantum chemistry. However, the high computational cost of existing approaches hinders their applications in realistic…
Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, strong fields, and pulse manipulation allow for the simulation…
In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster…
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…
We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in…
We investigate roles of electron correlation effects in the determination of the $g_j$ factors of the $4s ~ ^2S_{1/2}$, $4p ~ ^2P_{1/2}$, $4p ~ ^2P_{3/2}$, $3d ~ ^2D_{3/2}$, and $3d ~ ^2D_{5/2}$ states, representing to different parities…
A new parallelized simulation code is presented, which uses a Monte Carlo method to determine particle spectra in the KATRIN source. Reaction chains are generated from the decay of tritium within the source. The code includes all relevant…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
We have developed a relativistic coupled-cluster theory to incorporate nuclear spin-dependent interaction Hamiltonians perturbatively. In this theory, the coupled-cluster operators in the electronic sector are defined as tensor operators of…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…