Related papers: Correction of Residual Errors in Configuration Int…
Conical intersections (CI) between molecular potential energy surfaces with non-vanishing non-adiabatic couplings generally occur in any molecule consisting of at least three atoms. They play a fundamental role in describing the molecular…
The microscopic center-of-mass (c.m.) correction energies for nuclei ranging from Oxygen to Calcium are systematically calculated by both spherical and axially deformed relativistic mean-field (RMF) models with the effective interaction…
We outline a generic, flexible, modular, yet efficient framework to the computation of energies and states for general nanoscopic systems with a focus on semiconductor quantum dots. The approach utilizes the configuration interaction…
We propose a configuration-interaction (CI) representation to calculate induced nuclear fission with explicit inclusion of nucleon-nucleon interactions in the Hamiltonian. The framework is designed for easy modeling of schematic…
Quantum error correcting (QEC) codes protect quantum information against environmental noise. Computational errors caused by the environment change the quantum state within the qubit subspace, whereas quantum erasures correspond to the loss…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…
Quantum Selected Configuration Interaction (QSCI) methods (also known as Sample-based Quantum Diagonalization, SQD) have emerged as promising near-term approaches to solving the electronic Schr{\"o}dinger equation with quantum computers. In…
We carry out an interacting shell-model study of binding energies and spectra in the $sd$-shell nuclei to examine the effect of truncation of the shell-model spaces. Starting with a Hamiltonian defined in a larger space and truncating to…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only the variational stage of the HCI algorithm as they have…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
Accurate atomic structure calculations of complicated atoms with 4 or more valence electrons begin to push the memory and time limits of supercomputers. This paper presents a robust method of decreasing the size of \textit{ab initio}…
As the calorimetric method of neutrino-energy reconstruction is generally considered to be largely insensitive to nuclear effects, its application seems to be an effective way for reducing systematic uncertainties in oscillation…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
We present systematic calculations of energy levels of the $1s^22l$ and $1s2l2l'$ states of ions along the lithium isoelectronic sequence from carbon till chlorine. The calculations are performed by using the…
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…
We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
Fault-tolerant schemes can use error correction to make a quantum computation arbitrarily ac- curate, provided that errors per physical component are smaller than a certain threshold and in- dependent of the computer size. However in…