Related papers: Ab initio thermochemistry beyond chemical accuracy…
We present relativistic many-body calculations of total electron binding energy of neutral atoms up to element $Z=120$. Binding energy for ions may be found by subtracting known ionization potentials. Accuracy of the results for $17<Z…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
A method has been recently proposed to establish the geometry of the alpha-cluster arrangement in $^{12}$C making use of polarized gamma-rays. The ratio of intensities of scattered radiation at 90 degrees along and perpendicular to the…
We develop a theoretical model for calibrating the absorption imaging of cold atoms under high magnetic fields. Comparing to zero or low magnetic fields, the efficiency of the absorption imaging becomes lower while it requires an additional…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
We assess the applicability of Alchemical Perturbation Density Functional Theory (APDFT) for quickly and accurately estimating deprotonation energies. We have considered all possible single and double deprotonations in one hundred small…
We present two loop corrections to photon self energy at finite temperature in real time formalism. An expression for renormalized coupling constant has been derived in a form that is relevant for all temperature ranges of interest in QED,…
The second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster singles and doubles with perturbative triples (CC SD(T))…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
Scintillator detectors electronics is recalibrated against the datasheet given by the manufacturer. Optimal and mutual dependent values of (a) high voltage at PMT (Photomultiplier Tube), (b) amplifier gain, (c) average time to count the…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
The two- and three-nucleon interaction derived in chiral effective field theory at next-to-next-to-leading order is used to obtain the binding energy of nuclear matter. Saturation is found at a binding energy per particle E/A = -16.2 \pm…
The total atomization energy of a molecule is the thermochemical cognate of the heat of formation in the gas phase, its most fundamental thermochemical property. We decompose it into different components and provide a survey of them. It…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
We propose an extrapolation technique that allows accuracy improvement of the discrete dipole approximation computations. The performance of this technique was studied empirically based on extensive simulations for 5 test cases using many…
Ab initio methods aim to solve the nuclear many-body problem with controlled approximations. Virtually exact numerical solutions for realistic interactions can only be obtained for certain special cases such as few-nucleon systems. Here we…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
Precise theoretical calculations of open-shell atomic systems are critical for extracting fundamental physics parameters from precision experiments. Here we present proof-of-principle calculations illustrating the effectiveness of the…
We present a nonrelativistic calculation of the rotation-vibration levels of the molecular ions H2+, D2+ and HD+, relying on the diagonalization of the exact three-body Hamiltonian. The J=2 levels are obtained with a very high accuracy of…