Related papers: An alternative derivation of ring-polymer molecula…
In V-T theory the atomic motion is harmonic vibrations in a liquid-specific potential energy valley, plus transits, which move the system rapidly among the multitude of such valleys. In its first application to the self intermediate…
Resonant tunneling through quantum dot under a finite bias voltage at zero temperature is investigated by using the adaptive time-dependent density matrix renormalization group(TdDMRG) method. Quantum dot is modeled by the Anderson…
We describe improvements to the quasicentroid molecular dynamics (QCMD) path-integral method, which was developed recently for computing the infrared spectra of condensed-phase systems. The main development is an improved estimator for the…
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion…
Transition Path Theory (TPT) provides a rigorous framework to investigate the dynamics of rare thermally activated transitions. In this theory, a central role is played by the forward committor function q^+(x), which provides the ideal…
Spin-exchange collisions have been widely studied in recent years, and various quantum-mechanical scattering approaches have been developed to calculate the rates. However, these methods based on global knowledge of wavefunctions can be…
Spatial entanglement of quantum states has become a central paradigm of many-body physics. Here, we unearth a fundamentally different form of entanglement, the entanglement between imaginary time scales. This time-scale entanglement is…
Boundary time crystals are a class of exotic dissipative quantum phases that spontaneously break continuous time-translation symmetry in the thermodynamic limit of open quantum systems. In finite-size systems, the long-time evolution of…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
A Quasi-Stationary Distribution (QSD)for a Markov process with an almost surely hit absorbing state is a time-invariant initial distribution for the process conditioned on not being absorbed by any given time. An initial distribution for…
The Ising model describes collective behaviors such as phase transitions and critical phenomena in various physical, biological, economical, and social systems. It is well-known that spontaneous phase transition at finite temperature does…
Similarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) which uses a second similarity transformation of the…
We developed a new variational method for tensor-optimized antisymmetrized molecular dynamics (TOAMD) for nuclei. In TOAMD, the correlation functions for the tensor force and the short-range repulsion are introduced and used in the power…
The objective of this work is to determine the nonlinear flux-force relations for systems out of Onsager's region that respect the existing thermodynamic theorems for systems far from equilibrium. To this aim, a thermodynamic theory for…
In this paper we extend the encounter-based model of diffusion-mediated surface absorption to the case of an unbiased run-and-tumble particle (RTP) confined to a finite interval $[0,L]$ and switching between two constant velocity states…
We derive a microscopic theory for the structural dynamics in the vicinity of the glass transition for a liquid exposed to a one-dimensional periodic potential. The periodic potential breaks translational invariance, in particular, the…
We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to…
A high order morphing continuum theory (MCT) is introduced to model highly compressible turbulence. The theory is formulated under the rigorous framework of rational continuum mechanics. A set of linear constitutive equations and balance…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
Postulates of the quantum atomistic solid-state theory (QUASST) have been presented. QUASST is an extension of the crystal-field theory and is applicable to compounds containing open-shell 3d, 4f and 5f atoms. QUASST points out the…