Related papers: Calculation of the molecular integrals with the ra…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
Multi-particle cumulants of azimuthal angle correlations have been compelling tools to probe the properties of the Quark-Gluon Plasma (QGP) created in the ultra-relativistic heavy-ion collisions and the search for the QGP in small collision…
We propose a new variational method for describing nuclear matter from nucleon-nucleon interaction. We use the unitary correlation operator method (UCOM) for central correlation to treat the short-range repulsion and further include the…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
In this paper we use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Quantum entanglement is known as a unique feature of quantum mechanics, which cannot be obtained from classical physics. Recently, a coherence interpretation has been conducted for the delayed-choice quantum eraser using coherent photon…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
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…