Related papers: Core level binding energies in solids from first-p…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
An exclusive measurement of the Coulomb breakup of 8B into 7Be+p at 254 A MeV allowed to study the angular correlations of the breakup particles. These correlations demonstrate clearly that E1 multipolarity dominates and that E2…
We calculate the critical temperature below which an excitonic insulator exists at the pressure-induced semiconductor-semimetal transition. Our approach is based on an effective-mass model for valence and conduction band electrons…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
The excitation energy and the nuclear density at the time of breakup are extracted for the $\alpha + ^{197}Au$ reaction at beam energies of 1 and 3.6 GeV/nucleon. These quantities are calculated from the average relative velocity of…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
A Hartree-Fock and Hartree-Fock-Bogoliubov study of a few body system of spatially separated charge carriers was carried out. Using these variational states, we compute an approximation to the correlation energy of a finite system of…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
The electron-hole states of semiconductor quantum dots are investigated within the framework of empirical tight-binding descriptions for Si, as an example of an indirect gap material, and InAs and CdSe as examples of typical III-V and II-VI…
We present a practical method to solve the proton-deuteron scattering problem at energies above the three-body breakup threshold, in which we treat three-body integral equations in coordinate space accommodating long-range proton-proton…
We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are periodic only in one dimension. The technique consists in…
We report an implementation of the core-valence separation approach to the 4-component relativistic Hamiltonian based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD), for the calculation of relativistic…
A large number of complete fusion excitation functions of reactions including the breakup channel were measured in recent decades, especially in the last few years. It allows us to investigate the systematic behavior of the breakup effects…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…
A Neural-Networks-based approach is proposed to construct a new type of exchange-correlation functional for density functional theory. It is applied to improve B3LYP functional by taking into account of high-order contributions to the…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…