Related papers: RCCPAC: A parallel relativistic coupled-cluster pr…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
This is the third (and the last) code in a collection of three programs [Sokolovski et al (2011), Akhmatskaya et al (2014)] dedicated to the analysis of numerical data, obtained in an accurate simulation of an atom-diatom chemical reaction.…
Relativistic coupled-cluster (RCC) theory at the singles and doubles approximation has been implemented to estimate nuclear spin dependent (NSD) parity violating (PV) electric dipole (E1) transition amplitudes ($E1_{PV}^{NSD}$) among…
We present a new parton model approach for nuclear collisions at RHIC energies (and beyond). It is a selfconsistent treatment, using the same formalism for calculating cross sections like the total and the inelastic one and, on the other…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
An efficient computational scheme devised for investigations of ground state properties of the electronically correlated systems is presented. As an example, $(H_{2})_{n}$ chain is considered with the long-range electron-electron…
MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded…
In this paper, an efficient implementation of the renormalized internally-contracted multreference coupled cluster with singles and doubles (RIC-MRCCSD) into the ORCA quantum chemistry program suite is reported. To this end, Evangelista's…
Quantum correlations can be used as a resource for quantum computing, eg for quantum state manipulation, and for quantum sensing, eg for creating non-classical states which allow to achieve the quantum advantage regime. This review collects…
QCMPI is a quantum computer (QC) simulation package written in Fortran 90 with parallel processing capabilities. It is an accessible research tool that permits rapid evaluation of quantum algorithms for a large number of qubits and for…
We construct a tridiagonal matrix representation for the three dimensions Dirac-Coulomb Hamiltonian that provides for a simple and straightforward relativistic extension of the complex scaling method. Besides the Coulomb interaction,…
\texttt{MetaWave} is a C++ template-based architecture designed for unified implementation of nonrelativistic and relativistic wavefunction-based quantum chemical methods. It is highly modular, extendable, and efficient. This is achieved by…
We consider the problem of low-rank approximation of massive dense non-negative tensor data, for example to discover latent patterns in video and imaging applications. As the size of data sets grows, single workstations are hitting…
Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence ($ns,np$) correlations are evaluated using the coupled cluster approach with single…
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory (QR-EOMCC) [X. Yuan et al., J. Chem.…
We present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples correction schemes are implemented using the…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
Recently, the makespan-minimization problem of compiling a general class of quantum algorithms into near-term quantum processors has been introduced to the AI community. The research demonstrated that temporal planning is a strong approach…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
Today, relativistic calculations are known to provide a very successful means in the study of open-shell atoms and ions. But although accurate atomic data are obtained from these computations, they are traditionally carried out in…