arXiv subjects

Ji Chen

Publications and source records attributed to Ji Chen.

At least 91 records · Page 5Linked to original sources

arXiv2019

The quantum nature of hydrogen

Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical reasons most computer simulations of materials have not taken such effects into account, rather they have treated atomic nuclei as classical point-like particles. However, it is an exciting time for the theory and simulation of materials and thanks to significant methodological developments over the last few decades, nuclear quantum effects can now be accurately treated in complex materials. In this brief review we discuss our recent studies on the role nuclear quantum effects play in hydrogen containing systems. We give examples of how the quantum nature of the nuclei has a significant impact on the location of the boundaries between phases in high pressure condensed hydrogen, including a dramatic lowering of the solid to liquid melting line. We show how nuclear quantum effects facilitate the dissociative adsorption of molecular hydrogen on solid surfaces and the diffusion of atomic hydrogen across surfaces; effects that are of relevance to the catalytic performance of the surfaces. Finally, we discuss how nuclear quantum effects alter the strength and structure of hydrogen bonds, including the hydrogen bonds in DNA. Overall these studies demonstrate that nuclear quantum effects can manifest in many different, interesting, and at times non-intuitive ways. Whilst historically it has been difficult to know in advance what influence nuclear quantum effects will have, some of the important conceptual foundations have now started to emerge.

physics.chem-ph↗

arXiv2018

Leveraging Elastic Demand for Forecasting

Demand variance can result in a mismatch between planned supply and actual demand. Demand shaping strategies such as pricing can be used to shift elastic demand to reduce the imbalance. In this work, we propose to consider elastic demand in the forecasting phase. We present a method to reallocate the historical elastic demand to reduce variance, thus making forecasting and supply planning more effective.

stat.ML↗

arXiv2018

A Low-Latency List Successive-Cancellation Decoding Implementation for Polar Codes

Due to their provably capacity-achieving performance, polar codes have attracted a lot of research interest recently. For a good error-correcting performance, list successive-cancellation decoding (LSCD) with large list size is used to decode polar codes. However, as the complexity and delay of the list management operation rapidly increase with the list size, the overall latency of LSCD becomes large and limits the applicability of polar codes in high-throughput and latency-sensitive applications. Therefore, in this work, the low-latency implementation for LSCD with large list size is studied. Specifically, at the system level, a selective expansion method is proposed such that some of the reliable bits are not expanded to reduce the computation and latency. At the algorithmic level, a double thresholding scheme is proposed as a fast approximate-sorting method for the list management operation to reduce the LSCD latency for large list size. A VLSI architecture of the LSCD implementing the selective expansion and double thresholding scheme is then developed, and implemented using a UMC 90 nm CMOS technology. Experimental results show that, even for a large list size of 16, the proposed LSCD achieves a decoding throughput of 460 Mbps at a clock frequency of 658 MHz.

cs.IT↗

arXiv2018

A High-Throughput Architecture of List Successive Cancellation Polar Codes Decoder with Large List Size

As the first kind of forward error correction (FEC) codes that achieve channel capacity, polar codes have attracted much research interest recently. Compared with other popular FEC codes, polar codes decoded by list successive cancellation decoding (LSCD) with a large list size have better error correction performance. However, due to the serial decoding nature of LSCD and the high complexity of list management (LM), the decoding latency is high, which limits the usage of polar codes in practical applications that require low latency and high throughput. In this work, we study the high-throughput implementation of LSCD with a large list size. Specifically, at the algorithmic level, to achieve a low decoding latency with moderate hardware complexity, two decoding schemes, a multi-bit double thresholding scheme and a partial G-node look-ahead scheme, are proposed. Then, a high-throughput VLSI architecture implementing the proposed algorithms is developed with optimizations on different computation modules. From the implementation results on UMC 90 nm CMOS technology, the proposed architecture achieves decoding throughputs of 1.103 Gbps, 977 Mbps and 827 Mbps when the list sizes are 8, 16 and 32, respectively.

eess.SP↗

arXiv2018

An Implementation of List Successive Cancellation Decoder with Large List Size for Polar Codes

Polar codes are the first class of forward error correction (FEC) codes with a provably capacity-achieving capability. Using list successive cancellation decoding (LSCD) with a large list size, the error correction performance of polar codes exceeds other well-known FEC codes. However, the hardware complexity of LSCD rapidly increases with the list size, which incurs high usage of the resources on the field programmable gate array (FPGA) and significantly impedes the practical deployment of polar codes. To alleviate the high complexity, in this paper, two low-complexity decoding schemes and the corresponding architectures for LSCD targeting FPGA implementation are proposed. The architecture is implemented in an Altera Stratix V FPGA. Measurement results show that, even with a list size of 32, the architecture is able to decode a codeword of 4096-bit polar code within 150 us, achieving a throughput of 27Mbps

eess.SP↗

arXiv2017

On Path Memory in List Successive Cancellation Decoder of Polar Codes

Polar code is a breakthrough in coding theory. Using list successive cancellation decoding with large list size L, polar codes can achieve excellent error correction performance. The L partial decoded vectors are stored in the path memory and updated according to the results of list management. In the state-of-the-art designs, the memories are implemented with registers and a large crossbar is used for copying the partial decoded vectors from one block of memory to another during the update. The architectures are quite area-costly when the code length and list size are large. To solve this problem, we propose two optimization schemes for the path memory in this work. First, a folded path memory architecture is presented to reduce the area cost. Second, we show a scheme that the path memory can be totally removed from the architecture. Experimental results show that these schemes effectively reduce the area of path memory.

cs.IT↗

arXiv2017

Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals

Recent experiments have triggered a debate about the ability of protons to transfer through individual layers of graphene and hexagonal boron nitride (h-BN). However, calculations have shown that the barriers to proton penetration can, at more than 3 eV, be excessively high. Here, on the basis of first principles calculations, we show that the barrier for proton penetration is significantly reduced, to less than 1 eV, upon hydrogenation even in the absence of pinholes in the lattice. Analysis reveals that the barrier is reduced because hydrogenation destabilises the initial state (a deep-lying chemisorption state) and expands the honeycomb lattice through which the protons penetrate. This study offers a rationalization of the fast proton transfer observed in experiments, and highlights the ability of proton transport through single-layer materials in hydrogen rich solutions.

cond-mat.mtrl-sci↗

arXiv2017

Concatenated LDPC-Polar Codes Decoding Through Belief Propagation

Owing to their capacity-achieving performance and low encoding and decoding complexity, polar codes have drawn much research interests recently. Successive cancellation decoding (SCD) and belief propagation decoding (BPD) are two common approaches for decoding polar codes. SCD is sequential in nature while BPD can run in parallel. Thus BPD is more attractive for low latency applications. However BPD has some performance degradation at higher SNR when compared with SCD. Concatenating LDPC with Polar codes is one popular approach to enhance the performance of BPD , where a short LDPC code is used as an outer code and Polar code is used as an inner code. In this work we propose a new way to construct concatenated LDPC-Polar code, which not only outperforms conventional BPD and existing concatenated LDPC-Polar code but also shows a performance improvement of 0.5 dB at higher SNR regime when compared with SCD.

cs.IT↗

arXiv2017

Double-layer ice from first principles

The formation of monolayer and multilayer ice with a square lattice structure has recently been reported on the basis of transmission electron microscopy experiments, renewing interest in confined two dimensional ice. Here we report a systematic density functional theory study of double-layer ice in nano-confinement. A phase diagram as a function of confinement width and lateral pressure is presented. Included in the phase diagram are honeycomb hexagonal, square-tube, hexagonal-close-packed and buckled-rhombic structures. However, contrary to experimental observations, square structures do not feature: our most stable double-layer square structure is predicted to be metastable. This study provides general insight into the phase transitions of double-layer confined ice and a fresh theoretical perspective on the stability of square ice in graphene nanocapillary experiments.

cond-mat.mtrl-sci↗

arXiv2016

Evidence for Stable Square Ice from Quantum Monte Carlo

Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) `square ice' phase. However, the interpretation of the experiments has been questioned and the stability of square ice has become a matter of debate. Partially this is because the simulation approaches employed so far (force fields and density functional theory) struggle to accurately describe the very small energy differences between the relevant phases. Here we report a study of 2D ice using an accurate wave-function based electronic structure approach, namely Diffusion Monte Carlo (DMC). We find that at relatively high pressure square ice is indeed the lowest enthalpy phase examined, supporting the initial experimental claim. Moreover, at lower pressures a `pentagonal ice' phase (not yet observed experimentally) has the lowest enthalpy, and at ambient pressure the `pentagonal ice' phase is degenerate with a `hexagonal ice' phase. Our DMC results also allow us to evaluate the accuracy of various density functional theory exchange correlation functionals and force field models, and in doing so we extend the understanding of how such methodologies perform to challenging 2D structures presenting dangling hydrogen bonds.

physics.chem-ph↗

arXiv2016

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and length scales, atomistic computer simulations can provide unique insight into the microscopic aspects of crystallization. In this review, we take stock of the numerous molecular dynamics simulations that in the last few decades have unraveled crucial aspects of crystal nucleation in liquids. We put into context the theoretical framework of classical nucleation theory and the state of the art computational methods, by reviewing simulations of e.g. ice nucleation or crystallization of molecules in solutions. We shall see that molecular dynamics simulations have provided key insight into diverse nucleation scenarios, ranging from colloidal particles to natural gas hydrates, and that in doing so the general applicability of classical nucleation theory has been repeatedly called into question. We have attempted to identify the most pressing open questions in the field. We believe that by improving (i.) existing interatomic potentials; and (ii.) currently available enhanced sampling methods, the community can move towards accurate investigations of realistic systems of practical interest, thus bringing simulations a step closer to experiments.

cond-mat.mtrl-sci↗

arXiv2016

Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs

Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we use ab initio path integral molecular dynamics to determine the absolute contribution of NQEs to the binding in DNA base pair complexes, arguably the most important hydrogen-bonded systems of all. We find that depending on the temperature, NQEs can either strengthen or weaken the binding within the hydrogen-bonded complexes. As a somewhat counterintuitive consequence, NQEs can have a smaller impact on hydrogen bond strengths at cryogenic temperatures than at room temperature. We rationalize this in terms of a competition of NQEs between low-frequency and high-frequency vibrational modes. Extending this idea, we also propose a simple model to predict the temperature dependence of NQEs on hydrogen bond strengths in general.

physics.chem-ph↗

arXiv2015

Low Complexity Belief Propagation Polar Code Decoders

Since its invention, polar code has received a lot of attention because of its capacity-achieving performance and low encoding and decoding complexity. Successive cancellation decoding (SCD) and belief propagation decoding (BPD) are two of the most popular approaches for decoding polar codes. SCD is able to achieve good error-correcting performance and is less computationally expensive as compared to BPD. However SCDs suffer from long latency and low throughput due to the serial nature of the successive cancellation algorithm. BPD is parallel in nature and hence is more attractive for high throughput applications. However since it is iterative in nature, the required latency and energy dissipation increases linearly with the number of iterations. In this work, we borrow the idea of SCD and propose a novel scheme based on sub-factor-graph freezing to reduce the average number of computations as well as the average number of iterations required by BPD, which directly translates into lower latency and energy dissipation. Simulation results show that the proposed scheme has no performance degradation and achieves significant reduction in computation complexity over the existing methods.

cs.IT↗

arXiv2015

2D ice from first principles: structures and phase transitions

Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here we report a first principles study of confined 2D ice as a function of pressure. We find that at ambient pressure hexagonal and pentagonal monolayer structures are the two lowest enthalpy phases identified. Upon mild compression the pentagonal structure becomes the most stable and persists up to \textit{ca.} 2 GPa at which point square and rhombic phases are stable. The square phase agrees with recent experimental observations of square ice confined within graphene sheets. We also find a double layer AA stacked square ice phase, which clarifies the difference between experimental observations and earlier force field simulations. This work provides a fresh perspective on 2D confined ice, highlighting the sensitivity of the structures observed to both the confining pressure and width.

cond-mat.mtrl-sci↗

arXiv2015

Low-latency List Decoding Of Polar Codes With Double Thresholding

For polar codes with short-to-medium code length, list successive cancellation decoding is used to achieve a good error-correcting performance. However, list pruning in the current list decoding is based on the sorting strategy and its timing complexity is high. This results in a long decoding latency for large list size. In this work, aiming at a low-latency list decoding implementation, a double thresholding algorithm is proposed for a fast list pruning. As a result, with a negligible performance degradation, the list pruning delay is greatly reduced. Based on the double thresholding, a low-latency list decoding architecture is proposed and implemented using a UMC 90nm CMOS technology. Synthesis results show that, even for a large list size of 16, the proposed low-latency architecture achieves a decoding throughput of 220 Mbps at a frequency of 641 MHz.

cs.AR↗

arXiv2014

Nature of proton transport in a water-filled carbon nanotube and in liquid water

Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proton transfer is observed in each case when quantum nuclear effects (QNEs) are accounted for. The key difference between the two systems is that in the nanotube facile PT is facilitated by a favorable prealignment of water molecules, whereas in bulk liquid water solvent reorganization is required prior to PT. Configurations where the quantum excess proton is delocalized over several adjacent water molecules along with continuous interconversion between different hydration states reveals that, as in liquid water, the hydrated proton under confinement is best described as a fluxional defect, rather than any individual idealized hydration state such as Zundel, Eigen, or the so-called linear H7O3+ complex along the water chain. These findings highlight the importance of QNEs in intermediate strength hydrogen bonds (HBs) and explain why H+ diffusion through nanochannels is impeded much less than other cations.

cond-mat.mtrl-sci↗

arXiv2013

Spin Torque on Magnetic Textures Coupled to the Surface of a Three-Dimensional Topological Insulator

We investigate theoretically the spin torque and magnetization dynamic in a thin ferromagnetic (FM) layer with spatially varying magnetization. The FM layer is deposited on the surface of a topological insulator (TI). In the limit of the adiabatic relaxation of electron spin along the magnetization, the interaction between the exchange interaction and the Rashba-like surface texture of a TI yields a topological gauge field. Under the gauge field and an applied current, spin torque is induced according to the direction of the current. We derived the corresponding effective anisotropy field and hence the modified Landau-Lifshitz-Gilbert equation, which describes the spin torque and the magnetization dynamic. In addition, we study the effective field for exemplary magnetic textures, such as domain wall, skyrmion, and vortex configurations. The estimated strength of the effective field is comparable to the switching fields of typical FM materials, and hence can significantly influence the dynamics of the FM layer.

cond-mat.mes-hall↗

arXiv2012

Quantum simulation of low-temperature metallic liquid hydrogen

Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low temperature liquid state might be non-molecular and metallic, although evidence for such behaviour is lacking. Here, we report results for hydrogen at high pressures using ab initio path-integral molecular dynamics methods, which include a description of the quantum motion of the protons at finite temperatures. We have determined the melting temperature as a function of pressure by direct simulation of the coexistence of the solid and liquid phases and have found an atomic solid phase from 500 to 800 GPa which melts at <200 K. Beyond this and up to pressures of 1200 GPa a metallic atomic liquid is stable at temperatures as low as 50 K. The quantum motion of the protons is critical to the low melting temperature in this system as ab initio simulations with classical nuclei lead to a considerably higher melting temperature of \sim300 K across the entire pressure range considered.

cond-mat.mtrl-sci↗