相关论文: Assessing weak hydrogen binding on Ca+ centers: An…

The use of an approximate reference state wave function |Phi_r> in electronic many-body methods can break the spin symmetry of Born-Oppenheimer spin-independent Hamiltonians. This can result in significant errors, especially when bonds are…

The formation of nano-hillocks on CaF2 crystal surfaces by individual ion impact has been studied using medium energy (3 and 5 MeV) highly charged ions (Xe19+ to Xe30+) as well as swift (kinetic energies between 12 and 58 MeV) heavy ions.…

A general parametrization of the amplitudes for the rare two-body decays B -> pi K is introduced, which makes maximal use of theoretical constraints arising from flavour symmetries of the strong interactions and the structure of the…

We calculate vacuum polarization corrections to the binding energies in neutral alkali atoms Na through to the superheavy element E119. We employ the relativistic Hartree-Fock method to demonstrate the importance of relaxation of the…

The high resolution rovibronic line list of MgH+ molecular cation are presented in our work. The potential energy curves are calculated by the method of multireference configuration interaction plus Davidson correction (MRCI+Q) and…

We present an approach to calculation of point defect optical and thermal ionization energies based on the highly accurate quantum Monte Carlo methods. The use of an inherently many-body theory that directly treats electron correlation…

We develop a new $\it {symmetrized}$ version of the Projector Quantum Monte Carlo (SPQMC) method which preserves the symmetries of the system by simultaneously sampling all symmetry related Ising configurations at each MC step and use it to…

We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellman-Fenyman theorem, and incorporates Pulay…

The Worldvolume Hybrid Monte Carlo (WV-HMC) method [arXiv:2012.08468] is an efficient algorithm for addressing the numerical sign problem at moderate computational cost. It mitigates the sign problem while avoiding the ergodicity issues…

We discuss the construction of low-energy tight-binding Hamiltonians for condensed matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given…

In theoretical studies of two-dimensional (2D) systems, the Mermin-Wagner theorem prevents continuous symmetry breaking at any finite temperature, thus forbidding a Landau phase transition at a critical temperature $T_c$. The difficulty…

We study the sensitivity of the Compact Linear Collider (CLIC) to an additional neutral Higgs boson $H$ through the vector boson fusion process $e^+e^- \to H\nu\bar \nu$, followed by the decay $H \to W^+W^-$, with both $W$ bosons decaying…

A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in a framework of the density functional theory. The spurious…

We consider an effective Hubbard model with spin- and direction-dependent complex hoppings $t$, applied to twisted homobilayer WSe$_2$ using a variational Monte Carlo approach. The electronic correlations are taken into account by applying…

We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…

Hydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of…

The spin-averaged binding energy and the hyperfine mass splitting of heavy-light mesons are investigated within the constituent quark model as a function of the inverse heavy-quark mass. It is shown that the so-called heavy-quark kinetic…

Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…

A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…

A Maxwell-Stefan system for fluid mixtures with driving forces depending on Cahn-Hilliard-type chemical potentials is analyzed. The corresponding parabolic cross-diffusion equations contain fourth-order derivatives and are considered in a…