Related papers: Local Relativistic Exact Decoupling
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…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
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…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
In the field of atom optics, the basis of many experiments is a two level atom coupled to a light field. The evolution of this system is governed by a master equation. The irreversible components of this master equation describe the…
This paper shows how to build a formal analytical solution for a differential equation of arbitrary order and with variable coefficients. It proofs that the most known approximated solutions for such a problem can be derived from the…
This paper presents a randomized algorithm for computing the near-optimal low-rank dynamic mode decomposition (DMD). Randomized algorithms are emerging techniques to compute low-rank matrix approximations at a fraction of the cost of…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
We propose a new design heuristic to tackle combinatorial optimisation problems, inspired by Hamiltonians for optimal state-transfer. The result is a rapid approximate optimisation algorithm. We provide numerical evidence of the success of…
The adaptive perturbation method decomposes a Hamiltonian by the diagonal elements and non-diagonal elements of the Fock state. The diagonal elements of the Fock state are solvable but can contain the information about coupling constants.…
We show how to optimally reduce the local Hilbert basis of lattice quantum many-body (QMB) Hamiltonians. The basis truncation exploits the most relevant eigenvalues of the estimated single-site reduced density matrix (RDM). It is accurate…
In this work, we introduce a novel methodology for divisive hierarchical clustering. Our divisive (``top-down'') approach is motivated by the fact that agglomerative hierarchical clustering (``bottom-up''), which is commonly used for…
In our work we construct a Hamiltonian, whose eigenstates approximate the solutions of the self-consistent Hartree-Fock equations for nonrelativistic atoms and ions. Its eigenvalues are given by completely algebraic expressions and the…
For a prototype quadratic Hamiltonian describing a driven, dissipative system, exact matrix elements of the reduced density matrix are obtained from a generating function in terms of the normal characteristic functions. The approach is…
We investigate to what extent a suitably chosen system Hamiltonian can counteract local dissipative processes and preserve entanglement in the stationary state. The results determine prospects and limitations of dissipative state…
A single trapped ion interacting with laser light in a radiofrequency trap is considered by diagonalization of full Hamiltonian of the system in a suitable basis. The energies, eigenvectors, probabilities of finding the atom in the ground…
A local embedding and effective downfolding scheme has been developed and implemented in the auxiliary-field quantum Monte Carlo (AFQMC) method. A local cluster in which electrons are fully correlated is defined and the frozen orbital…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
This work proposes a new approach to study transport properties of highly correlated local structures. The method, dubbed the Logarithmic Discretization Embedded Cluster Approximation (LDECA), consists of diagonalizing a finite cluster…