相关论文: Performance of W4 theory for spectroscopic constan…
In an attempt to improve on our earlier W3 theory [J. Chem. Phys. {\bf 120}, 4129 (2004)] we consider such refinements as more accurate estimates for the contribution of connected quadruple excitations ($\hat{T}_4$), inclusion of connected…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
We show, through a machine learning approach, that the equilibrium distance, harmonic vibrational frequency, and binding energy of diatomic molecules are universally related. In particular, the relationships between spectroscopic constants…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
The value of adjustable parameter $C$ and the four-parameter potential $U(r) = D_{e}\left [ \frac{1-{exp}[-b(r-r_{e})]}{1-C{exp} [-b(r-r_{e})]} \right ]^{2}$ has been expressed in terms of molecular parameters and its significance has been…
Recently, realistic theories of electroweak symmetry breaking have been constructed in which the electroweak symmetry is broken by boundary conditions imposed at a boundary of higher dimensional spacetime. These theories have equivalent 4D…
Minimally empirical G4-like composite wavefunction theories [E. Semidalas and J. M. L. Martin, \textit{J. Chem. Theory Comput.} {\bf 16}, 4238-4255 and 7507-7524 (2020)] trained against the large and chemically diverse GMTKN55 benchmark…
High-precision spectroscopy of simple atomic systems can be used to advance the theory of atomic energy levels but can also serve as a sensitive probe of nuclear charge radii. For this last purpose, we report an improved measurement of the…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
We argue that all consistent 4D quantum field theories obey a spacetime-averaged weak energy inequality $\langle T^{00} \rangle \ge -C/L^4$, where $L$ is the size of the smearing region, and $C$ is a positive constant that depends on the…
Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW^0-method for the dynamical self-energy is…
In a generic 'universal' theory of electroweak symmetry breaking, non fine-tuned heavy new physics affects the low-energy data through four parameters, which include and properly extend the generally insufficient S and T. Only by adding the…
Parity-violating differences in rotational constants of a chiral 5d transition metal complex, that was previously experimentally well-characterised by broad-band microwave spectroscopy, are predicted with a recently established efficient…
We apply point-particle effective field theory (PPEFT) to electronic and muonic 4He+ ions, and use it to identify linear combinations of spectroscopic measurements for which the theoretical uncertainties are much smaller than for any…
Precision spectroscopy of atoms and molecules allows one to search for and to put stringent limits on the variation of fundamental constants. These experiments are typically interpreted in terms of variations of the fine structure constant…
The hybridization of the single-excitation branch with the two-excitation continuum is reconsidered from the theoretical point of view by including the effect of the interference term between one and two excitations. The phenomenological…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge…
We use an effective field theory for short-range forces (SREFT) to analyze systems of three identical bosons interacting via a two-body potential that generates a scattering length, $a$, which is large compared to the range of the…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…