Related papers: Self-Consistent Electron-Nucleus Cusp Correction f…
The effect of the electron-electron cusp on the convergence of configuration interaction (CI) wave functions is examined. By analogy with the pseudopotential approach for electron-ion interactions, an effective electron-electron interaction…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
Quantum algorithms often assume independent spin qubits to produce trivial $|\uparrow\rangle=|0\rangle$, $|\downarrow\rangle=|1\rangle$ mappings. This can be unrealistic in many solid-state implementations with sizeable magnetic…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit flat in quantum chemical calculations on quantum computers. In this study, we used a…
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…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…
We study torsional oscillations of neutron stars in the scalar-tensor theory of gravity using the relativistic Cowling approximation. We compute unperturbed neutron star models adopting realistic equations of state for the neutron star's…
We compute inclusive electron-nucleus cross sections using ab initio spectral functions of $^4$He and $^{16}$O obtained within the Self Consistent Green's Function approach. The formalism adopted is based on the factorization of the…
The atomic motion in molecular crystals, such as high-pressure hydrogen or hybrid organic-inorganic perovskites, is very complex due to quantum anharmonic effects. In addition, these materials accommodate rotational degrees of freedom. All…
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
While pseudospectral (PS) methods can feature very high accuracy, they tend to be severely limited in terms of geometric flexibility. Application of global radial basis functions overcomes this, however at the expense of problematic…