相关论文: Ab initio calculations with a nonspherical Gaussia…
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)…
The Born-Oppenheimer potential for the $^1\Sigma_g^+$ state of H$_2$ is obtained in the range of 0.1 -- 20 au, using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small…
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…
Numerical projection methods are elaborated for the calculation of eigenstates of the non-relativistic many-particle Coulomb Hamiltonian with selected rotational and parity quantum numbers employing shifted explicitly correlated Gaussian…
Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based…
We leverage the power of neural quantum states to describe the ground state wave function of solid and liquid atomic hydrogen, including both electronic and protonic degrees of freedom. For static protons, the resulting Born-Oppenheimer…
Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
Aims. In this work we rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…
Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size and accuracy are available in the literature, we demonstrate…
We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$…
The use of the hyperspherical harmonic (HH) basis in the description of bound states in an $A$-body system composed by identical particles is normally preceded by a symmetrization procedure in which the statistic of the system is taken into…
The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
We report on accurate variational calculations of the Born-Oppenheimer potential for excited states of the hydrogen molecule with $\Pi$, $\Delta$, and $\Phi$ symmetries. The obtained potential energy curves reach the relative precision of…
We introduce nested gausslet (NG) bases, an improvement on previous gausslet bases which can treat systems containing atoms with much larger atomic number. We also introduce pure Gaussian distorted gausslet bases, which allow the…
We extensively develop an algorithm of implementing the Hartree-Fock-Bogolyubov calculations, in which the Gaussian expansion method is employed. This algorithm is advantageous in describing the energy-dependent exponential and oscillatory…
We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…