Related papers: Using Koopmans' theorem for constructing basis set…
A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…
We introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules. We generate these basis sets by augmenting existing STO-3G, STO-6G, and MOLOPT basis sets optimized…
We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schr{\"o}dinger equation. We investigate the efficiency of Gaussian functions specifically designed…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
We describe how to create ab-initio effective Hamiltonians that qualitatively describe correct chemistry even when used with a minimal basis. The Hamiltonians are obtained by folding correlation down from a large parent basis into a small,…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
The choice of Gaussian basis functions for computing the ground-state properties of molecules, and clusters, employing wave-function-based electron-correlated approaches, is a well-studied subject. However, the same cannot be said when it…
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
We examine the adiabatic preparation of spatially-ordered Rydberg excitations of atoms in finite one-dimensional lattices by frequency-chirped laser pulses, as realized in a number of recent experiments simulating quantum Ising model. Our…
Electronic excited states are central to a vast array of physical and chemical phenomena, yet accurate and efficient methods for preparing them on quantum devices remain challenging and comparatively underexplored. We introduce a general…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
A novel, exact, theoretical method for the study of the excited states of a system is presented. It is demonstrated how to transform the excited state problem of one Hamiltonian into the ground state problem of an auxiliary one. From this,…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
We investigate the long-range, two-body interactions between rubidium and potassium atoms in highly excited ($n=70$) Rydberg states. After establishing properly symmetrized asymptotic basis states, we diagonalize an interaction Hamiltonian…
We show that transient supersolid quantum states of Rydberg-excitations can be created dynamically from a Mott insulator of ground state atoms in a 2D optical-lattices by irradiating it with short laser pulses. The structure of these…
We report on a high-resolution spectroscopic survey of ${}^{6}\textrm{Li}{}^{40}\textrm{K}$ molecules near the $2\textrm{S}+4\textrm{P}$ dissociation threshold and produce a fully empirical representation for the $\textrm{B}^{1}\Pi$…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…