相关论文: W3 theory: robust computational thermochemistry in…

Different computational techniques for cosmological phase transition parameters can impact the Gravitational Wave (GW) spectra predicted in a given particle physics model. To scrutinize the importance of this effect, we perform large-scale…

A unified theory is presented for finite-temperature many-body perturbation expansions of the anharmonic vibrational contributions to thermodynamic functions: the free energy, internal energy, and entropy. The theory is diagrammatically…

Quasiparticle dynamics in relativistic plasmas associated with hot, weakly-coupled gauge theories (such as QCD at asymptotically high temperature $T$) can be described by an effective kinetic theory, valid on sufficiently large time and…

Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…

The $^3$H(d,n)$^4$He reaction has a large low-energy cross section and will likely be utilized in future commercial fusion reactors. This reaction also takes place during big bang nucleosynthesis. Studies of both scenarios require accurate…

This contribution discusses challenges in the modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced…

We present two new extractions of the QCD coupling constant at the Z pole, $\alpha_S(m_Z)$, from detailed comparisons of inclusive W and Z hadronic decays data to state-of-the-art perturbative Quantum Chromodynamics calculations at…

Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…

This paper proposes a higher-order multiscale computational method for nonlinear thermo-electric coupling problems of composite structures, which possess temperature-dependent material properties and nonlinear Joule heating. The innovative…

A hierarchy of wavefunction composite methods (cWFT), based on G4- type cWFT methods available for elements H through Rn, was recently reported by Semidalas and Martin [J. Chem. Theor. Comput. 2020, 16, 4238]. We extend this hierarchy by…

The SP3 approximation of the neutron transport equation allows improving the accuracy for both static and transient simulations for reactor core analysis compared with the neutron diffusion theory. Besides, the SP3 calculation costs are…

We report the failure of coupled-cluster valence-bond (CCVB) theory with two-pair configurations [J. Chem. Phys. 2009, 130, 084103 (2009)] for open-shell (OS) spin-frustrated systems where including three-pair configurations is necessary to…

We report extensive simulations of liquid supercooled states for a simple three-sites molecular model, introduced by Lewis and Wahnstr"om [L. J. Lewis and G. Wahnstr"om, Phys. Rev. E 50, 3865 (1994)] to mimic the behavior of…

The DCA$^+$ algortihm was recently introduced to extend the dynamic cluster approximation (DCA) with a continuous lattice self-energy in order to achieve better convergence with cluster size. Here we extend the DCA$^+$ algorithm to the…

We present a systematic mathematical analysis of the qualitative steady-state response to rate perturbations in large classes of reaction networks. This includes multimolecular reactions and allows for catalysis, enzymatic reactions,…

In this paper, we extend the framework of improved version of simplified method to take into account the tensor contribution ($i$SMT) and propose AQCM-T, tensor version of antisymmetrized quasi cluster model (AQCM). Although AQCM-T is…

Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…

The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules…

A high Seebeck coefficient (S), large electrical conductivity ({\sigma}), and reduced thermal conductivity ({\kappa}) are required to achieve a high figure-of-merit (zT) in an ideal thermoelectric (TE) system, which is challenging in a…

In this work we extend Wertheim's thermodynamic perturbation theory (TPT) to binary mixtures (species A and species B) of patchy colloids where each species has a single patch which can bond a maximum of twice (divalent). Colloids are…