Related papers: MP2-F12 Basis Set Convergence for the S66 Noncoval…
We have developed a new basis set family, denoted aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with…
Explicitly correlated calculations, aside from the orbital basis set, typically require three auxiliary basis sets: JK (Coulomb-exchange fitting), RI-MP2 (resolution of the identity MP2), and CABS (complementary auxiliary basis set). If…
We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…
We investigate the use of optimized correlation consistent gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the…
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…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
A recently developed model chemistry (denoted as junChS [Alessandrini et al J. Chem. Theory Comput. 2020, 16, 988-1006]) has been extended to the employment of explicitly-correlated (F12) methods. This led us to propose a family of…
Relativistic basis sets of quintuple-zeta quality are presented for the s-block elements. The basis sets include SCF exponents for the occupied spinors and for the np shell (the latter is considered here a valence orbital). Valence and core…
An accurate description of electron correlation energies in molecules requires either basis set extrapolation or the use of explicitly-correlated wave functions that address the deficiencies of standard determinantal expansions at short…
Mutually Unbiased Bases (MUBs) are closely connected with quantum physics, and the structure has a rich mathematical background. We provide equivalent criteria for extending a set of MUBs for $C^n$ by studying real points of a certain…
There are fairly large families of unitarily inequivalent complete sets of N+1 mutually unbiased bases (MUBs) in C^N for various prime powers N. The number of such sets is not bounded above by any polynomial as a function of N. While it is…
In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neighbouring coordination segments in a given system such that…
The Bethe Ansatz is a method for constructing exact eigenstates of quantum-integrable spin chains. Recently, deterministic quantum algorithms, referred to as "algebraic Bethe circuits", have been developed to prepare Bethe states for the…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
We used quantum chemical ab initio methods to determine the effective parameters of Hubbard and $t-J$ models for the $\rm Na_{x}CoO_2$ compounds (x=0 and 0.5). As for the superconducting compound we found the $a_{1g}$ cobalt orbitals above…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
In this paper, we propose compactly supported radial basis functions for solving some well- known classes of astrophysics problems categorized as non-linear singular initial ordinary dif- ferential equations on a semi-infinite domain. To…
Reduction of a state of a quantum system to a subsystem gives partial quantum information about the true state of the total system. Two subalgebras A1 and A2 of B(H) are called complementary if the traceless subspaces of A1 and A2 are…
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we propose a methodology for constructing approximate correlation…
We extend Babinet's relations, which are originally derived for transmissive metasurfaces, to reflective metasurfaces embedding planar metallic structures in a substrate containing a reflection mirror. To verify the extended Babinet's…