Related papers: An efficient method to evaluate energy variances f…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
We present predictions for the equation of state of symmetric nuclear and pure neutron matter based on recent high-quality nucleon-nucleon potentials from leading order to fifth order in the chiral expansion. We include as well the…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
The binding energies of the ground states and several excited states related to single-particle and -hole states in nuclei around ^{16}O are calculated taking charge dependence into account. Effective interactions on the particle basis are…
The nonrelativistic energies of the homonuclear ion T$_2^+$ are calculated for the ground state using the Lagrange-mesh method as was done for the isotopomers H$_2^+$ and D$_2^+$ ({\it J. Phys. B: At. Mol. Opt. Phys.} {\bf 45} 065101 and…
The effect of three-body interatomic contributions in the equation of state of 4He are investigated. A recent two-body potential together with the Cohen and Murrell (Chem. Phys. Lett. 260, 371 (1996)) three-body potential are applied to…
We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory…
We consider a model of three electrons and one hole confined in a two-dimensional (2D) plane, interacting with one another through Coulomb forces. Using a Ritz variational method we find an upper bound of \approx -0.0112me^4/8\pi^2 \epsilon…
Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one and two-body correlation…
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,…
A Monte Carlo method is presented to evaluate quantum states with many particles moving in the continuum. The scattering state is generated at each time by a Monte Carlo random sampling algorithm. The same calculation are repeated until the…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
We perform shell model calculations for $^{48}$Cr using GXPF1A and FPD6 interactions by varying single particle energies. We find a scaling behavior which leads to the finding that many different sets of interactions with vastly different…
Starting from a set of different two- and three-nucleon interactions from chiral effective field theory, we use the importance-truncated no-core shell model for ab initio calculations of excitation energies as well as electric quadrupole…
Variational Monte Carlo calculations for ${_{\Lambda}^4}H$ (ground and excited states) and ${_{\Lambda}^5}He$ are performed to decipher information on ${\Lambda}$-nuclear interactions. Appropriate operatorial nuclear and ${\Lambda}$-nuclear…
Variation principle has been developed to calculate many-particle effects in crystals. Within the framework of quasi-particle concept the variation principle has been used to find one-electron states with taking into account of effects due…
We propose a new shell model method, combining the Lanczos digonalization and extrapolation method. This method can give accurate shell model energy from a series of shell model calculations with various truncation spaces, in a…
We investigate the multineutron excitations of neutron-rich $^8$He in the electric dipole strength using a $^4$He+$n$+$n$+$n$+$n$ five-body model. Many-body unbound states of $^8$He are obtained in the complex scaling method. We found that…
We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as…