Related papers: High-Throughput Transition-State Searches in Zeoli…
Dynamical mean-field theory (DMFT) maps the local Green's function of the Hubbard model to that of the Anderson impurity model and thus gives an approximate solution of the Hubbard model from the solution of simpler quantum impurity model.…
We develop a computational method based on Dissipative Particle Dynamics (DPD) that introduces solvent hydrodynamic interactions to coarse-grained models of solutes, such as ions, molecules, or polymers. DPD-solvent (DPDS) is a fully…
We have generated an open-source dataset of over 30000 organic chemistry gas phase partition functions. With this data, a machine learning deep neural network estimator was trained to predict partition functions of unknown organic chemistry…
We apply the method of compressed sensing (CS) quantum process tomography (QPT) to characterize quantum gates based on superconducting Xmon and phase qubits. Using experimental data for a two-qubit controlled-Z gate, we obtain an estimate…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
Dynamical Phase transitions (DPTs) describe the abrupt change in the dynamical properties of open systems when a single control parameter is slightly modified. Recently we found that this phenomenon is also present in a simple model of a…
The discovery of new topological electronic materials brings a chance to uncover novel physics and plays a key role in observing and controlling various intriguing phenomena. Up to now, many materials have been theoretically proposed and…
Zirconolite, CaZrTi2O7, is a proposed ceramic for the use in disposal of highly active nuclear waste. Density functional theory (DFT) has been used, in conjunction with a random search technique, to identify the stable interstitial sites…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
The presence of open active metal sites in Metal-Organic Frameworks (MOFs) exhibit higher catalytic activity. However, rational accomplishment of MOFs in heterogeneous catalysis is limited due to coordination bonds. Recently balanced…
Solid-state emitters with atom-like optical and magnetic transitions are highly desirable for efficient and scalable quantum state engineering and information processing. Quantum dots, color centers and impurities embedded in inorganic…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic…
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM $d$ states. Here, we emphasize the…
Condensation models describe the equilibrium distribution of elements between coexisting mineral solid solutions, silicate liquid, and vapor in a closed chemical system, vapor phase always present, using equations of state of the phases…
The discovery of topological phases in condensed matter systems has changed the modern conception of phases of matter. The global nature of topological ordering makes these phases robust and hence promising for applications. However, the…
Halide double perovskites are an interesting alternative to Pb-containing counterparts as active materials in optoelectronic devices. Low-dimensional double perovskites are fabricated by introducing large organic cations, resulting in…
Numerical methods for obtaining exact dynamics of non-Markovian open quantum systems are mostly limited to either small systems or to short-time evolution only. Here, we propose a new algorithm for computing process tensors--matrix product…
Quantum computation with $d$-level quantum systems, also known as qudits, benefits from the possibility to use a richer computational space compared to qubits. However, for an arbitrary qudit-based hardware platform, the issue is that a…