相关论文: Characterizing a configuration interaction excited…
The transition states and dividing surfaces used to find rate constants for bimolecular reactions are shown to undergo qualitative changes, known as Morse bifurcations, and to exist for a large range of energies, not just immediately above…
We discuss the superfluid phase transition of a strongly interacting Fermi gas with unequal (asymmetric) chemical potentials in two pairing hyperfine states, and map out its phase diagram near the BCS-BEC crossover. Our approach includes…
Artificial magnetic fields (AMFs) created for ultra cold systems depend sensitively on the internal structure of the atoms. In a mixture, each component experiences a different AMF depending on its internal state. This enables the study of…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems…
We describe non-equilibrium phase transitions in arrays of dynamical systems with cubic nonlinearity driven by multiplicative Gaussian white noise. Depending on the sign of the spatial coupling we observe transitions to ferromagnetic or…
Green's function Monte Carlo calculations of magnetic dipole, electric quadrupole, Fermi, and Gamow-Teller transition matrix elements are reported for A=6,7 nuclei. The matrix elements are extrapolated from mixed estimates that bracket the…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grandcanonical Monte Carlo (SGMC) and Molecular Dynamics (MD) methods near a liquid-liquid critical temperature $T_c$. Choosing equal chemical potentials…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
We study the system of a dilute gas of fermions in 3-dimensions, with attractive interactions tuned to the unitarity point, using the non-perturbative Restricted Path Integral Monte Carlo (R-PIMC) method. The pairing and superfluid…
Electronic structure of HCl+ and HBr+ molecular ions is calculated using the symmetry-adapted-cluster configuration interaction (SAC-CI) method. In this paper, we analyse dipole moments (DM) for a series of low-lying six 2Pi-states and…
We use Monte Carlo simulations to investigate the thermodynamical behaviour of aggregates consisting of few superparamagnetic particles in a colloidal suspension. The potential energy surface of this classical two-level system with a stable…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
A dynamical formulation of the dimer method for the determination of transition states is presented. The method is suited for ab-initio molecular dynamics using the fictitious Lagrangian formulation. The method has been applied to the…
On the basis of the NJL model as an effective theory of QCD and analogies with condensed matter physics, we extract simple physical pictures of the chiral phase transition at finite temperature $T$ and/or chemical potential $\mu$ and…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
I discuss the analytic structure of thermodynamic quantities for complex values of thermodynamic variables within Landau theory. In particular, the singularities connected with phase transitions of second order, first order and cross over…
The ground state energy and pairing gap of the interacting Fermi gases calculated by the {\it ab initio} stochastic method are compared with those estimated from the Bardeen-Cooper-Schrieffer pairing Hamiltonian. We discuss the ingredients…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…