Related papers: A Multi-Center Quadrature Scheme for the Molecular…

The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning problem studied in this article. Several…

Optical control of polyatomic molecules promises new opportunities in precision metrology, fundamental chemistry, quantum information, and many-body science. Contemporary experimental and theoretical efforts have mostly focused on cycling…

Multicentric integrals that involve a continuum state cannot be evaluated with the usual quantum chemistry tools and require a special treatment. We consider an initial molecular bound state described by multicenter spherical or cartesian…

We study a graph partitioning problem motivated by the simulation of the physical movement of multi-body systems on an atomistic level, where the forces are calculated from a quantum mechanical description of the electrons. Several advanced…

Quantum-chemical fragmentation methods offer an efficient approach for the treatment of large proteins, in particular if local target quantities such as protein--ligand interaction energies, enzymatic reaction energies, or spectroscopic…

Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…

Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…

The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present…

We propose a quantum computation architecture of double-dot molecules, where the qubit is encoded in the molecule two-electron spin states. By arranging the two dots inside each molecule perpendicular to the qubit scaling line, the…

Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…

A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…

In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…

We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…

A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…

In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…

Multiport generalizations of beam splitters are the key component in multipath interferometers, which are important in a range of quantum state engineering and precision measurement schemes. Here we propose a straightforward method for…

Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…

Lasers and Bose-Einstein condensates (BECs) exhibit macroscopic quantum coherence in seemingly unrelated ways. Lasers possess a well-defined global phase and are characterized by large fluctuations in the number of photons. In BECs of…

We propose a variational scheme to represent composite quantum systems using multiple parameterized functions of varying accuracies on both classical and quantum hardware. The approach follows the variational principle over the entire…

We show that the standard boundary integral operators, defined on the unit sphere, for the Stokes equations diagonalize on a specific set of vector spherical harmonics and provide formulas for their spectra. We also derive analytical…